ID: ALA4280813

Max Phase: Preclinical

Molecular Formula: C26H31N5O3

Molecular Weight: 461.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC=C(Cn2cc(COc3ccc(C4NC(=O)NC(C)=C4C(C)=O)cc3)nn2)CC1

Standard InChI:  InChI=1S/C26H31N5O3/c1-16(2)20-7-5-19(6-8-20)13-31-14-22(29-30-31)15-34-23-11-9-21(10-12-23)25-24(18(4)32)17(3)27-26(33)28-25/h5,9-12,14,20,25H,1,6-8,13,15H2,2-4H3,(H2,27,28,33)/t20-,25?/m1/s1

Standard InChI Key:  AEDDQOVJYQDIEM-VGOKPJQXSA-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: 461.57

Molecular Weight (Monoisotopic): 461.2427

AlogP: 4.38

#Rotatable Bonds: 8

Polar Surface Area: 98.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.54

CX Basic pKa:

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -0.63

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