ID: ALA4530425

Max Phase: Preclinical

Molecular Formula: C25H21Cl2FN4O5

Molecular Weight: 547.37

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-n2nc(C(=O)Nc3ccc(F)c(Cl)c3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1Cl

Standard InChI:  InChI=1S/C25H21Cl2FN4O5/c1-34-19-8-6-15(12-17(19)27)32-24(13-9-20(35-2)22(37-4)21(10-13)36-3)30-23(31-32)25(33)29-14-5-7-18(28)16(26)11-14/h5-12H,1-4H3,(H,29,33)

Standard InChI Key:  WZSCQBSQEUBGGV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 547.37

Molecular Weight (Monoisotopic): 546.0873

AlogP: 5.67

#Rotatable Bonds: 8

Polar Surface Area: 96.73

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.24

CX Basic pKa:

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.66

References

1. Mustafa M, Anwar S, Elgamal F, Ahmed ER, Aly OM..  (2019)  Potent combretastatin A-4 analogs containing 1,2,4-triazole: Synthesis, antiproliferative, anti-tubulin activity, and docking study.,  183  [PMID:31536891] [10.1016/j.ejmech.2019.111697]

Source

Source(1):

• Scientific Literature