ID: ALA3216856

Max Phase: Preclinical

Molecular Formula: C15H17Cl2N3OS

Molecular Weight: 285.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(O)c(C)c2sc(N)nc2c1Cc1cccnc1.Cl.Cl

Standard InChI:  InChI=1S/C15H15N3OS.2ClH/c1-8-11(6-10-4-3-5-17-7-10)12-14(9(2)13(8)19)20-15(16)18-12;;/h3-5,7,19H,6H2,1-2H3,(H2,16,18);2*1H

Standard InChI Key:  RMSZAURNXRPMQG-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: 285.37

Molecular Weight (Monoisotopic): 285.0936

AlogP: 3.19

#Rotatable Bonds: 2

Polar Surface Area: 72.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.69

CX Basic pKa: 6.06

CX LogP: 3.57

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -0.30

References

1. Hibi S, Okamoto Y, Tagami K, Numata H, Kobayashi N, Shinoda M, Kawahara T, Murakami M, Oketani K, Inoue T..  (1994)  Novel dual inhibitors of 5-lipoxygenase and thromboxane A2 synthetase: synthesis and structure-activity relationships of 3-pyridylmethyl-substituted 2-amino-6-hydroxybenzothiazole derivatives.,  37  (19): [PMID:7932529] [10.1021/jm00045a011]

Source

Source(1):

• Scientific Literature