ID: ALA1253499

Max Phase: Preclinical

Molecular Formula: C33H32Cl3N3O4

Molecular Weight: 604.53

Molecule Type: Small molecule

Representations

Synonyms (1): SSR-126768A
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCN(Cc1cccnc1)C(=O)c1ccc(Cl)c([C@]2(C)C(=O)N(Cc3ccc(OC)cc3OC)c3ccc(Cl)cc32)c1.Cl

Standard InChI:  InChI=1S/C33H31Cl2N3O4.ClH/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4;/h6-18H,5,19-20H2,1-4H3;1H/t33-;/m0./s1

Standard InChI Key:  YDPSKBZTMQDVAD-WAQYZQTGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 604.53

Molecular Weight (Monoisotopic): 603.1692

AlogP: 6.92

#Rotatable Bonds: 9

Polar Surface Area: 71.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.81

CX LogP: 5.95

CX LogD: 5.95

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.26

References

1. Borthwick AD..  (2010)  Oral oxytocin antagonists.,  53  (18): [PMID:20550119] [10.1021/jm901812z]

Source

Source(1):

• Scientific Literature