ID: ALA4287590

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(COc3ccc(C4NC(=O)NC(C)=C4C(=O)OCC)cc3)nn2)CC1

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

Standard InChI Key:  NZBAWPCHSKESNT-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: 491.59

Molecular Weight (Monoisotopic): 491.2533

AlogP: 4.35

#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: 12.49

CX Basic pKa:

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -0.72

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