ID: ALA5207405

Max Phase: Preclinical

Molecular Formula: C36H40N4O2

Molecular Weight: 560.74

Representations

Canonical SMILES:  CCN(CC)CCCN1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc21

Standard InChI:  InChI=1S/C36H40N4O2/c1-3-38(4-2)24-12-25-39-26-13-27-40(34-19-11-10-18-33(34)39)36(42)29-20-22-30(23-21-29)37-35(41)32-17-9-8-16-31(32)28-14-6-5-7-15-28/h5-11,14-23H,3-4,12-13,24-27H2,1-2H3,(H,37,41)

Standard InChI Key:  YARNWMFHCDWZGI-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: 560.74

Molecular Weight (Monoisotopic): 560.3151

AlogP: 7.19

#Rotatable Bonds: 10

Polar Surface Area: 55.89

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.94

CX LogP: 6.46

CX LogD: 3.96

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -1.38

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