ID: ALA5275782

Max Phase: Preclinical

Molecular Formula: C32H29Cl2N3O4

Molecular Weight: 590.51

Representations

Canonical SMILES:  CCOC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1)CN(C)[C@]21C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C32H29Cl2N3O4/c1-3-41-30(40)37-17-22(16-20-8-12-23(33)13-9-20)28(38)31(19-37)26(21-10-14-24(34)15-11-21)18-36(2)32(31)25-6-4-5-7-27(25)35-29(32)39/h4-16,26H,3,17-19H2,1-2H3,(H,35,39)/b22-16+/t26-,31+,32+/m0/s1

Standard InChI Key:  YXVPFMMFNYTZPN-RLKYIGPZSA-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: 590.51

Molecular Weight (Monoisotopic): 589.1535

AlogP: 5.98

#Rotatable Bonds: 3

Polar Surface Area: 78.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.49

CX Basic pKa: 6.82

CX LogP: 6.14

CX LogD: 6.04

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: -0.03

References

1. Brandão P, Marques C, Burke AJ, Pineiro M..  (2021)  The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules.,  211  [PMID:33421712] [10.1016/j.ejmech.2020.113102]

Source

Source(1):

• Scientific Literature