ID: ALA5183406

Max Phase: Preclinical

Molecular Formula: C31H29N3O4

Molecular Weight: 507.59

Representations

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)OCc2ccccc2)=C(C)N1

Standard InChI:  InChI=1S/C31H29N3O4/c1-20-27(30(35)37-18-22-10-6-4-7-11-22)29(24-14-15-26-25(16-24)17-32-34(26)3)28(21(2)33-20)31(36)38-19-23-12-8-5-9-13-23/h4-17,29,33H,18-19H2,1-3H3

Standard InChI Key:  ZPPFEAJYINUYGH-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: 507.59

Molecular Weight (Monoisotopic): 507.2158

AlogP: 5.29

#Rotatable Bonds: 7

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.21

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -0.69

References

1. Huang MX, Tian YJ, Han C, Liu RD, Xie X, Yuan Y, Yang YY, Li Z, Chen J, Luo HB, Wu Y..  (2022)  Structural Modifications of Nimodipine Lead to Novel PDE1 Inhibitors with Anti-pulmonary Fibrosis Effects.,  65  (12.0): [PMID:35666471] [10.1021/acs.jmedchem.2c00458]

Source

Source(1):

• Scientific Literature