ID: ALA291837

Max Phase: Preclinical

Molecular Formula: C22H27N5O

Molecular Weight: 377.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N/C(=N/C2CCCCC2)Nc2c(C)noc2C)c2ccccc2n1

Standard InChI:  InChI=1S/C22H27N5O/c1-14-13-20(18-11-7-8-12-19(18)23-14)25-22(24-17-9-5-4-6-10-17)26-21-15(2)27-28-16(21)3/h7-8,11-13,17H,4-6,9-10H2,1-3H3,(H2,23,24,25,26)

Standard InChI Key:  PDGVLIVEYGYVFM-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: 377.49

Molecular Weight (Monoisotopic): 377.2216

AlogP: 5.36

#Rotatable Bonds: 3

Polar Surface Area: 75.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.68

CX LogP: 4.14

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.22

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