ID: ALA4291044

Max Phase: Preclinical

Molecular Formula: C30H37N5O4

Molecular Weight: 531.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC=C(Cn2cc(COc3ccc(C4NC(=O)NC5=C4C(=O)CC(C)(C)C5)cc3OC)nn2)CC1

Standard InChI:  InChI=1S/C30H37N5O4/c1-18(2)20-8-6-19(7-9-20)15-35-16-22(33-34-35)17-39-25-11-10-21(12-26(25)38-5)28-27-23(31-29(37)32-28)13-30(3,4)14-24(27)36/h6,10-12,16,20,28H,1,7-9,13-15,17H2,2-5H3,(H2,31,32,37)/t20-,28?/m1/s1

Standard InChI Key:  XNADJWSJBTXQKK-HFLPEKOISA-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: 531.66

Molecular Weight (Monoisotopic): 531.2846

AlogP: 5.17

#Rotatable Bonds: 8

Polar Surface Area: 107.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.53

CX Basic pKa:

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.46

Np Likeness Score: -0.47

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