ID: ALA61633

Max Phase: Preclinical

Molecular Formula: C23H23N5S

Molecular Weight: 401.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)/N=C(\Nc1nccs1)Nc1cc(-c2ccccc2)nc2ccccc12

Standard InChI:  InChI=1S/C23H23N5S/c1-23(2,3)28-21(27-22-24-13-14-29-22)26-20-15-19(16-9-5-4-6-10-16)25-18-12-8-7-11-17(18)20/h4-15H,1-3H3,(H2,24,25,26,27,28)

Standard InChI Key:  PECUFLIOROEGDO-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: 401.54

Molecular Weight (Monoisotopic): 401.1674

AlogP: 6.04

#Rotatable Bonds: 3

Polar Surface Area: 62.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.35

CX LogP: 5.94

CX LogD: 5.91

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: -1.29

References

1. Rachlin S, Bramm E, Ahnfelt-Rønne I, Arrigoni-Martelli E..  (1980)  Basic antiinflammatory compounds. N,N',N''-Trisubstituted guanidines.,  23  (1): [PMID:6965727] [10.1021/jm00175a004]

Source

Source(1):

• Scientific Literature