ID: ALA432148

Max Phase: Preclinical

Molecular Formula: C14H19N5S

Molecular Weight: 289.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)(C)/N=C(\Nc1cccnc1)Nc1nccs1

Standard InChI:  InChI=1S/C14H19N5S/c1-4-14(2,3)19-12(18-13-16-8-9-20-13)17-11-6-5-7-15-10-11/h5-10H,4H2,1-3H3,(H2,16,17,18,19)

Standard InChI Key:  QFSDTQTUKIMXAD-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: 289.41

Molecular Weight (Monoisotopic): 289.1361

AlogP: 3.61

#Rotatable Bonds: 4

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: 6.14

CX LogP: 3.06

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -1.63

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]

2. Petersen HJ, Nielsen CK, Arrigoni-Martelli E..  (1978)  Synthesis and hypotensive activity of N-alkyl-N"-cyano-N'-pyridylguanidines.,  21  (8): [PMID:691003] [10.1021/jm00206a011]

Source

Source(1):

• Scientific Literature