ID: ALA4295186

Max Phase: Preclinical

Molecular Formula: C27H33N5O4

Molecular Weight: 491.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC=C(Cn2cc(COc3cc(C4NC(=O)NC(C)=C4C(C)=O)ccc3OC)nn2)CC1

Standard InChI:  InChI=1S/C27H33N5O4/c1-16(2)20-8-6-19(7-9-20)13-32-14-22(30-31-32)15-36-24-12-21(10-11-23(24)35-5)26-25(18(4)33)17(3)28-27(34)29-26/h6,10-12,14,20,26H,1,7-9,13,15H2,2-5H3,(H2,28,29,34)/t20-,26?/m1/s1

Standard InChI Key:  MCGFHAOHOZUSFN-TUHVGIAZSA-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: 491.59

Molecular Weight (Monoisotopic): 491.2533

AlogP: 4.39

#Rotatable Bonds: 9

Polar Surface Area: 107.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.48

CX Basic pKa:

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -0.51

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