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Name | CHEMBL601929 |
---|---|
Molecular formula | C32H37ClN6O2S |
IUPAC name | (2S)-N-[[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]methyl]-2-(4-methyl-1,4-diazepane-1-carbothioyl)pyrrolidine-1-carboxamide |
Molecular weight | 605.198 |
Hydrogen bond acceptor | 4 |
Hydrogen bond donor | 1 |
XlogP | 3.5 |
Synonyms | BDBM50307110 (2S)-N-[3-Chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)benzyl]-2-[(4-methyl-1,4-diazepan-1-yl)-carbonothioyl]pyrrolidine-1-carboxamide |
Inchi Key | CQQCQRQIFMWQMH-LJAQVGFWSA-N |
Inchi ID | InChI=1S/C32H37ClN6O2S/c1-35-13-6-15-36(18-17-35)31(42)29-10-5-16-38(29)32(41)34-20-23-11-12-26(27(33)19-23)30(40)39-22-25-8-4-14-37(25)21-24-7-2-3-9-28(24)39/h2-4,7-9,11-12,14,19,29H,5-6,10,13,15-18,20-22H2,1H3,(H,34,41)/t29-/m0/s1 |
PubChem CID | 45103786 |
ChEMBL | CHEMBL601929 |
IUPHAR | N/A |
BindingDB | 50307110 |
DrugBank | N/A |
Structure | ![]() |
Lipinski's druglikeness | This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
48326 | Oxytocin receptor | P30559 | OXTR | Homo sapiens (Human) | 389 |
48324 | Vasopressin V1a receptor | P37288 | AVPR1A | Homo sapiens (Human) | 418 |
48325 | Vasopressin V2 receptor | P30518 | AVPR2 | Homo sapiens (Human) | 371 |
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