ID: ALA4287620

Max Phase: Preclinical

Molecular Formula: C29H35N5O3

Molecular Weight: 501.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC=C(Cn2cc(COc3ccccc3C3NC(=O)NC4=C3C(=O)CC(C)(C)C4)nn2)CC1

Standard InChI:  InChI=1S/C29H35N5O3/c1-18(2)20-11-9-19(10-12-20)15-34-16-21(32-33-34)17-37-25-8-6-5-7-22(25)27-26-23(30-28(36)31-27)13-29(3,4)14-24(26)35/h5-9,16,20,27H,1,10-15,17H2,2-4H3,(H2,30,31,36)/t20-,27?/m1/s1

Standard InChI Key:  IEFZHSYPCLEPEO-ACVCQEAVSA-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: 501.63

Molecular Weight (Monoisotopic): 501.2740

AlogP: 5.16

#Rotatable Bonds: 7

Polar Surface Area: 98.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.59

CX Basic pKa:

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.51

Np Likeness Score: -0.59

References

1. Vendrusculo V, de Souza VP, M Fontoura LA, M D'Oca MG, Banzato TP, Monteiro PA, Pilli RA, de Carvalho JE, Russowsky D..  (2018)  Synthesis of novel perillyl-dihydropyrimidinone hybrids designed for antiproliferative activity.,  9  (9): [PMID:30288229] [10.1039/C8MD00270C]

Source

Source(1):

• Scientific Literature