ID: ALA3764535

Max Phase: Preclinical

Molecular Formula: C24H19N3O2

Molecular Weight: 381.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCCCc1nc(=O)c2c(-c3ccccc3)c(C(=O)c3ccccc3)[nH]c2[nH]1

Standard InChI:  InChI=1S/C24H19N3O2/c1-2-3-6-15-18-25-23-20(24(29)26-18)19(16-11-7-4-8-12-16)21(27-23)22(28)17-13-9-5-10-14-17/h1,4-5,7-14H,3,6,15H2,(H2,25,26,27,29)

Standard InChI Key:  ZRRBLKLCAVULNS-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: 381.44

Molecular Weight (Monoisotopic): 381.1477

AlogP: 4.11

#Rotatable Bonds: 6

Polar Surface Area: 78.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.71

CX Basic pKa: 0.19

CX LogP: 4.71

CX LogD: 4.70

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.30

Np Likeness Score: -0.45

References

1. Medellin DC, Zhou Q, Scott R, Hill RM, Frail SK, Dasari R, Ontiveros SJ, Pelly SC, van Otterlo WA, Betancourt T, Shuster CB, Hamel E, Bai R, LaBarbera DV, Rogelj S, Frolova LV, Kornienko A..  (2016)  Novel Microtubule-Targeting 7-Deazahypoxanthines Derived from Marine Alkaloid Rigidins with Potent in Vitro and in Vivo Anticancer Activities.,  59  (1): [PMID:26641132] [10.1021/acs.jmedchem.5b01426]

Source

Source(1):

• Scientific Literature