ID: ALA3234934

Max Phase: Preclinical

Molecular Formula: C21H21NO5

Molecular Weight: 367.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(-c2cccc(-c3cc(OC)c(OC)c(OC)c3)n2)c1O

Standard InChI:  InChI=1S/C21H21NO5/c1-24-17-10-5-7-14(20(17)23)16-9-6-8-15(22-16)13-11-18(25-2)21(27-4)19(12-13)26-3/h5-12,23H,1-4H3

Standard InChI Key:  KQBMYUNYMDGESD-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: 367.40

Molecular Weight (Monoisotopic): 367.1420

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 70.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.54

CX Basic pKa: 2.86

CX LogP: 3.89

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -0.06

References

1. Zheng S, Zhong Q, Mottamal M, Zhang Q, Zhang C, Lemelle E, McFerrin H, Wang G..  (2014)  Design, synthesis, and biological evaluation of novel pyridine-bridged analogues of combretastatin-A4 as anticancer agents.,  57  (8): [PMID:24669888] [10.1021/jm500002k]

Source

Source(1):

• Scientific Literature