ID: ALA3217077

Max Phase: Preclinical

Molecular Formula: C17H21Cl2N3OS

Molecular Weight: 313.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1.Cl.Cl

Standard InChI:  InChI=1S/C17H19N3OS.2ClH/c1-4-19-17-20-14-13(8-12-6-5-7-18-9-12)10(2)15(21)11(3)16(14)22-17;;/h5-7,9,21H,4,8H2,1-3H3,(H,19,20);2*1H

Standard InChI Key:  GWNFRONRTTYAMJ-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: 313.43

Molecular Weight (Monoisotopic): 313.1249

AlogP: 4.04

#Rotatable Bonds: 4

Polar Surface Area: 58.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.68

CX Basic pKa: 5.50

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -0.67

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