ID: ALA2323837

Max Phase: Preclinical

Molecular Formula: C20H17ClN2O4

Molecular Weight: 348.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NCCCn1c2c(c3ccc(C(=O)O)cc3c1=O)C(=O)c1ccccc1-2

Standard InChI:  InChI=1S/C20H16N2O4.ClH/c21-8-3-9-22-17-13-4-1-2-5-14(13)18(23)16(17)12-7-6-11(20(25)26)10-15(12)19(22)24;/h1-2,4-7,10H,3,8-9,21H2,(H,25,26);1H

Standard InChI Key:  JUXQPEDGXGIVQN-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: 348.36

Molecular Weight (Monoisotopic): 348.1110

AlogP: 2.26

#Rotatable Bonds: 4

Polar Surface Area: 102.39

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.77

CX Basic pKa: 9.57

CX LogP: -1.23

CX LogD: -1.23

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: 0.24

References

1. Conda-Sheridan M, Park EJ, Beck DE, Reddy PV, Nguyen TX, Hu B, Chen L, White JJ, van Breemen RB, Pezzuto JM, Cushman M..  (2013)  Design, synthesis, and biological evaluation of indenoisoquinoline rexinoids with chemopreventive potential.,  56  (6): [PMID:23472886] [10.1021/jm400026k]

Source

Source(1):

• Scientific Literature