ID: ALA5193756

Max Phase: Preclinical

Molecular Formula: C33H33N3O4

Molecular Weight: 535.64

Representations

Canonical SMILES:  CC1=C(C(=O)O[C@@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@@H](C)c2ccccc2)=C(C)N1

Standard InChI:  InChI=1S/C33H33N3O4/c1-20-29(32(37)39-22(3)24-12-8-6-9-13-24)31(26-16-17-28-27(18-26)19-34-36(28)5)30(21(2)35-20)33(38)40-23(4)25-14-10-7-11-15-25/h6-19,22-23,31,35H,1-5H3/t22-,23-/m0/s1

Standard InChI Key:  MINIPTTTZPEEKT-GOTSBHOMSA-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: 535.64

Molecular Weight (Monoisotopic): 535.2471

AlogP: 6.42

#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: 5.60

CX LogD: 5.60

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.72

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