ID: ALA58723

Max Phase: Preclinical

Molecular Formula: C20H25N5S

Molecular Weight: 367.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N/C(=N\C(C)C(C)(C)C)Nc2nccs2)c2ccccc2n1

Standard InChI:  InChI=1S/C20H25N5S/c1-13-12-17(15-8-6-7-9-16(15)22-13)24-18(23-14(2)20(3,4)5)25-19-21-10-11-26-19/h6-12,14H,1-5H3,(H2,21,22,23,24,25)

Standard InChI Key:  APSCGBRBKJTSAJ-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: 367.52

Molecular Weight (Monoisotopic): 367.1831

AlogP: 5.31

#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: 7.66

CX LogP: 5.03

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.49

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