ID: ALA60944

Max Phase: Preclinical

Molecular Formula: C19H21N5S

Molecular Weight: 351.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(N/C(=N/C3CCCCC3)Nc3nccs3)ccnc2c1

Standard InChI:  InChI=1S/C19H21N5S/c1-2-6-14(7-3-1)22-18(24-19-21-12-13-25-19)23-17-10-11-20-16-9-5-4-8-15(16)17/h4-5,8-14H,1-3,6-7H2,(H2,20,21,22,23,24)

Standard InChI Key:  GGQUUPIUXCYZNL-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: 351.48

Molecular Weight (Monoisotopic): 351.1518

AlogP: 4.90

#Rotatable Bonds: 3

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: 7.01

CX LogP: 4.65

CX LogD: 4.51

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -1.19

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