ID: ALA2417877

Max Phase: Preclinical

Molecular Formula: C23H24Cl3N3O3

Molecular Weight: 496.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cc2nc(-c3cc(Cl)c(OCCCN(C)C)c(Cl)c3)c[nH]c2=O)cc1Cl

Standard InChI:  InChI=1S/C23H24Cl3N3O3/c1-29(2)7-4-8-32-22-17(25)11-15(12-18(22)26)20-13-27-23(30)19(28-20)10-14-5-6-21(31-3)16(24)9-14/h5-6,9,11-13H,4,7-8,10H2,1-3H3,(H,27,30)

Standard InChI Key:  PSMJZABXJVIVAZ-UHFFFAOYSA-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: 496.82

Molecular Weight (Monoisotopic): 495.0883

AlogP: 5.33

#Rotatable Bonds: 9

Polar Surface Area: 67.45

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.82

CX Basic pKa: 9.24

CX LogP: 4.25

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.75

References

1. Saha S, Reddy ChV, Xu S, Sankar S, Neamati N, Patro B..  (2013)  Synthesis and SAR studies of marine natural products ma'edamines A, B and their analogues.,  23  (18): [PMID:23927972] [10.1016/j.bmcl.2013.07.017]

Source

Source(1):

• Scientific Literature