ID: ALA3216792

Max Phase: Preclinical

Molecular Formula: C24H27Cl2N5O2

Molecular Weight: 415.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c2c3cc(NC(=O)CNC(=O)[C@@H]4CCCN4)ccc3nc-2n(C)c2ccccc12.Cl.Cl

Standard InChI:  InChI=1S/C24H25N5O2.2ClH/c1-14-16-6-3-4-8-20(16)29(2)23-22(14)17-12-15(9-10-18(17)28-23)27-21(30)13-26-24(31)19-7-5-11-25-19;;/h3-4,6,8-10,12,19,25H,5,7,11,13H2,1-2H3,(H,26,31)(H,27,30);2*1H/t19-;;/m0../s1

Standard InChI Key:  LIPHAQREMUEVOV-TXEPZDRESA-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: 415.50

Molecular Weight (Monoisotopic): 415.2008

AlogP: 2.95

#Rotatable Bonds: 4

Polar Surface Area: 88.05

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.65

CX Basic pKa: 9.51

CX LogP: 2.61

CX LogD: 0.53

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -1.12

References

1. Sidoryk K, Switalska M, Wietrzyk J, Jaromin A, Piętka-Ottlik M, Cmoch P, Zagrodzka J, Szczepek W, Kaczmarek L, Peczyńska-Czoch W..  (2012)  Synthesis and biological evaluation of new amino acid and dipeptide derivatives of neocryptolepine as anticancer agents.,  55  (11): [PMID:22574992] [10.1021/jm300468t]

2. Sidoryk K, Jaromin A, Edward JA, Świtalska M, Stefańska J, Cmoch P, Zagrodzka J, Szczepek W, Peczyńska-Czoch W, Wietrzyk J, Kozubek A, Zarnowski R, Andes DR, Kaczmarek Ł..  (2014)  Searching for new derivatives of neocryptolepine: synthesis, antiproliferative, antimicrobial and antifungal activities.,  78  [PMID:24686017] [10.1016/j.ejmech.2014.03.060]

Source

Source(1):

• Scientific Literature