ID: ALA60791

Max Phase: Preclinical

Molecular Formula: C18H21N5OS

Molecular Weight: 355.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2nccc(N/C(=N/C(C)(C)C)Nc3nccs3)c2c1

Standard InChI:  InChI=1S/C18H21N5OS/c1-18(2,3)23-16(22-17-20-9-10-25-17)21-15-7-8-19-14-6-5-12(24-4)11-13(14)15/h5-11H,1-4H3,(H2,19,20,21,22,23)

Standard InChI Key:  GNKFMHRUAOXFTL-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: 355.47

Molecular Weight (Monoisotopic): 355.1467

AlogP: 4.38

#Rotatable Bonds: 3

Polar Surface Area: 71.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.07

CX LogP: 3.75

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.33

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