ID: ALA294523

Max Phase: Preclinical

Molecular Formula: C17H19N5S

Molecular Weight: 325.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)/N=C(/Nc1nccs1)Nc1cccc2cccnc12

Standard InChI:  InChI=1S/C17H19N5S/c1-17(2,3)22-15(21-16-19-10-11-23-16)20-13-8-4-6-12-7-5-9-18-14(12)13/h4-11H,1-3H3,(H2,19,20,21,22)

Standard InChI Key:  BJKOOPOSOQHTAV-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: 325.44

Molecular Weight (Monoisotopic): 325.1361

AlogP: 4.37

#Rotatable Bonds: 2

Polar Surface Area: 62.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.69

CX LogP: 3.91

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -1.59

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