ID: ALA3618297

Max Phase: Preclinical

Molecular Formula: C20H17N3O3S

Molecular Weight: 379.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C20H17N3O3S/c1-3-16(24)18-12(2)21-20-22(15-9-4-5-10-17(15)27-20)19(18)13-7-6-8-14(11-13)23(25)26/h4-11,19H,3H2,1-2H3

Standard InChI Key:  YKTJCCFZQMXYFE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 379.44

Molecular Weight (Monoisotopic): 379.0991

AlogP: 4.87

#Rotatable Bonds: 4

Polar Surface Area: 75.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.43

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.42

References

1. Chikhale R, Thorat S, Pant A, Jadhav A, Thatipamula KC, Bansode R, Bhargavi G, Karodia N, Rajasekharan MV, Paradkar A, Khedekar P..  (2015)  Design, synthesis and pharmacological evaluation of pyrimidobenzothiazole-3-carboxylate derivatives as selective L-type calcium channel blockers.,  23  (20): [PMID:26385444] [10.1016/j.bmc.2015.09.009]

Source

Source(1):

• Scientific Literature