ID: ALA418488

Max Phase: Preclinical

Molecular Formula: C18H23N5S

Molecular Weight: 341.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N/C(=N/C(C)(C)C)NC2NC=CS2)c2ccccc2n1

Standard InChI:  InChI=1S/C18H23N5S/c1-12-11-15(13-7-5-6-8-14(13)20-12)21-16(23-18(2,3)4)22-17-19-9-10-24-17/h5-11,17,19H,1-4H3,(H2,20,21,22,23)

Standard InChI Key:  BTUDHKWPMCEHCY-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: 341.48

Molecular Weight (Monoisotopic): 341.1674

AlogP: 3.79

#Rotatable Bonds: 2

Polar Surface Area: 61.34

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.67

CX LogP: 3.91

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -0.82

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