ID: ALA5205768

Max Phase: Preclinical

Molecular Formula: C33H23BrN4O5

Molecular Weight: 635.47

Representations

Canonical SMILES:  CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccc(Br)cc2)nn1

Standard InChI:  InChI=1S/C33H23BrN4O5/c1-33(2)32(27-30(42)29(41)23-9-5-6-10-24(23)31(27)43-33)38-17-19(35-36-38)16-37(20-13-11-18(34)12-14-20)25-15-26(39)21-7-3-4-8-22(21)28(25)40/h3-15,17,32H,16H2,1-2H3

Standard InChI Key:  PTOXZIJJMHWBCX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 635.47

Molecular Weight (Monoisotopic): 634.0852

AlogP: 5.54

#Rotatable Bonds: 5

Polar Surface Area: 111.46

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.11

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: 0.09

References

1. Lima DJB, Almeida RG, Jardim GAM, Barbosa BPA, Santos ACC, Valença WO, Scheide MR, Gatto CC, de Carvalho GGC, Costa PMS, Pessoa C, Pereira CLM, Jacob C, Braga AL, da Silva Júnior EN..  (2021)  It takes two to tango: synthesis of cytotoxic quinones containing two redox active centers with potential antitumor activity.,  12  (10.0): [PMID:34778772] [10.1039/D1MD00168J]

Source

Source(1):

• Scientific Literature