bis(thiophen-2-ylmethyl) 2,6-dimethyl-4-(1-methyl-1H-indazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

ID: ALA5181197

Chembl Id: CHEMBL5181197

PubChem CID: 168276769

Max Phase: Preclinical

Molecular Formula: C27H25N3O4S2

Molecular Weight: 519.65

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2cccs2)C(c2ccc3c(cnn3C)c2)C(C(=O)OCc2cccs2)=C(C)N1

Standard InChI:  InChI=1S/C27H25N3O4S2/c1-16-23(26(31)33-14-20-6-4-10-35-20)25(18-8-9-22-19(12-18)13-28-30(22)3)24(17(2)29-16)27(32)34-15-21-7-5-11-36-21/h4-13,25,29H,14-15H2,1-3H3

Standard InChI Key:  AJKUXCGLFIJVRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181197

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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

Calculated Properties

Molecular Weight: 519.65

Molecular Weight (Monoisotopic): 519.1286

AlogP: 5.42

#Rotatable Bonds: 7

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 9

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: 4.60

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.14

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