ID: ALA4439741

Max Phase: Preclinical

Molecular Formula: C14H15N3S

Molecular Weight: 257.36

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc(Cn2cnc3cc(C)c(C)cc32)cs1

Standard InChI:  InChI=1S/C14H15N3S/c1-9-4-13-14(5-10(9)2)17(8-15-13)6-12-7-18-11(3)16-12/h4-5,7-8H,6H2,1-3H3

Standard InChI Key:  BWDTXEGUHZVMNR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 257.36

Molecular Weight (Monoisotopic): 257.0987

AlogP: 3.47

#Rotatable Bonds: 2

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.90

CX LogP: 3.10

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -2.06

References

1. Hendrick AG, Müller I, Willems H, Leonard PM, Irving S, Davenport R, Ito T, Reeves J, Wright S, Allen V, Wilkinson S, Heffron H, Bazin R, Turney J, Mitchell PJ..  (2016)  Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6).,  59  (17): [PMID:27500412] [10.1021/acs.jmedchem.6b00869]

Source

Source(1):

• Scientific Literature