ID: ALA4291299

Max Phase: Preclinical

Molecular Formula: C28H35N5O5

Molecular Weight: 521.62

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H35N5O5/c1-6-37-27(34)25-18(4)29-28(35)30-26(25)21-11-12-23(24(13-21)36-5)38-16-22-15-33(32-31-22)14-19-7-9-20(10-8-19)17(2)3/h7,11-13,15,20,26H,2,6,8-10,14,16H2,1,3-5H3,(H2,29,30,35)/t20-,26?/m1/s1

Standard InChI Key:  SXGRSIGLGBMTLS-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: 521.62

Molecular Weight (Monoisotopic): 521.2638

AlogP: 4.36

#Rotatable Bonds: 10

Polar Surface Area: 116.60

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.44

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -0.61

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