ID: ALA604872

Max Phase: Preclinical

Molecular Formula: C11H16N4

Molecular Weight: 204.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC1=C2NC(N)=NC2C=CC=N1

Standard InChI:  InChI=1S/C11H16N4/c1-7(2)6-9-10-8(4-3-5-13-9)14-11(12)15-10/h3-5,7-8H,6H2,1-2H3,(H3,12,14,15)

Standard InChI Key:  HWNUMHPIOXMCTP-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: 204.28

Molecular Weight (Monoisotopic): 204.1375

AlogP: 1.17

#Rotatable Bonds: 2

Polar Surface Area: 62.77

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.49

CX LogP: 0.33

CX LogD: -1.63

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: 0.38

References

1. Ma Y, Nam S, Jove R, Yakushijin K, Horne DA..  (2010)  Synthesis and anticancer activities of ageladine A and structural analogs.,  20  (1): [PMID:19948404] [10.1016/j.bmcl.2009.11.036]

Source

Source(1):

• Scientific Literature