ID: ALA5194067

Max Phase: Preclinical

Molecular Formula: C27H19Cl2N3O4S

Molecular Weight: 552.44

Representations

Canonical SMILES:  O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccc(Cl)c(Cl)c3)cc2)S1

Standard InChI:  InChI=1S/C27H19Cl2N3O4S/c28-20-11-8-18(13-21(20)29)23-14-22(17-4-2-1-3-5-17)31-32(23)25(33)15-36-19-9-6-16(7-10-19)12-24-26(34)30-27(35)37-24/h1-13,23H,14-15H2,(H,30,34,35)/b24-12+

Standard InChI Key:  JTPZHEMUSATIFE-WYMPLXKRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 552.44

Molecular Weight (Monoisotopic): 551.0473

AlogP: 6.07

#Rotatable Bonds: 6

Polar Surface Area: 88.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.20

CX Basic pKa: 0.47

CX LogP: 5.50

CX LogD: 5.10

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.52

References

1. Upadhyay N, Tilekar K, Safuan S, Kumar AP, Schweipert M, Meyer-Almes FJ, C S R..  (2021)  Multi-target weapons: diaryl-pyrazoline thiazolidinediones simultaneously targeting VEGFR-2 and HDAC cancer hallmarks.,  12  (9.0): [PMID:34671737] [10.1039/D1MD00125F]

Source

Source(1):

• Scientific Literature