ID: ALA2437010

Max Phase: Preclinical

Molecular Formula: C19H17NO4

Molecular Weight: 323.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2cccc(O)c2C2=NC(CCCCO)Oc3cccc1c32

Standard InChI:  InChI=1S/C19H17NO4/c21-10-2-1-9-15-20-18-16-11(5-3-7-13(16)22)19(23)12-6-4-8-14(24-15)17(12)18/h3-8,15,21-22H,1-2,9-10H2

Standard InChI Key:  QVCZBMZMICRYNO-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: 323.35

Molecular Weight (Monoisotopic): 323.1158

AlogP: 2.66

#Rotatable Bonds: 4

Polar Surface Area: 79.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.15

CX Basic pKa:

CX LogP: 2.95

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: 0.89

References

1. Di Salvo A, Dugois P, Tandeo D, Peltekian M, Kong Thoo Lin P..  (2013)  Synthesis, cytotoxicity and DNA binding of oxoazabenzo[de]anthracenes derivatives in colon cancer Caco-2 cells.,  69  [PMID:24099994] [10.1016/j.ejmech.2013.08.038]

Source

Source(1):

• Scientific Literature