ID: ALA5189594

Max Phase: Preclinical

Molecular Formula: C29H33N5O3

Molecular Weight: 499.62

Representations

Canonical SMILES:  O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1)c1cccnc1

Standard InChI:  InChI=1S/C29H33N5O3/c35-28(24-6-3-13-30-22-24)31-25-11-9-23(10-12-25)29(36)34-17-5-16-33(26-7-1-2-8-27(26)34)15-4-14-32-18-20-37-21-19-32/h1-3,6-13,22H,4-5,14-21H2,(H,31,35)

Standard InChI Key:  SPGMPSQDDYQCPP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 499.62

Molecular Weight (Monoisotopic): 499.2583

AlogP: 3.91

#Rotatable Bonds: 7

Polar Surface Area: 78.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.11

CX LogP: 2.66

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.53

Np Likeness Score: -1.70

References

1. Cao X, Wang P, Yuan H, Zhang H, He Y, Fu K, Fang Q, Liu H, Su L, Yin L, Xu P, Xie Y, Xiong X, Wang J, Zhu X, Guo D..  (2022)  Benzodiazepine Derivatives as Potent Vasopressin V₂ Receptor Antagonists for the Treatment of Autosomal Dominant Kidney Disease.,  65  (13.0): [PMID:35579344] [10.1021/acs.jmedchem.2c00567]

Source

Source(1):

• Scientific Literature