ID: ALA3217065

Max Phase: Preclinical

Molecular Formula: C16H19Cl2N3O2S

Molecular Weight: 315.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1c(O)c(OC)c(Cc2cccnc2)c2nc(N)sc12.Cl.Cl

Standard InChI:  InChI=1S/C16H17N3O2S.2ClH/c1-3-10-13(20)14(21-2)11(7-9-5-4-6-18-8-9)12-15(10)22-16(17)19-12;;/h4-6,8,20H,3,7H2,1-2H3,(H2,17,19);2*1H

Standard InChI Key:  AXAODZNGMHIHCU-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: 315.40

Molecular Weight (Monoisotopic): 315.1041

AlogP: 3.14

#Rotatable Bonds: 4

Polar Surface Area: 81.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.19

CX Basic pKa: 6.10

CX LogP: 3.34

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -0.24

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