ID: ALA3393622

Max Phase: Preclinical

Molecular Formula: C24H10Cl4F6N2O4

Molecular Weight: 646.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(C(F)(F)F)cc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(C(F)(F)F)cc2O)cc(Cl)c1Cl

Standard InChI:  InChI=1S/C24H10Cl4F6N2O4/c25-12-7-13(19(39)10-3-1-8(5-14(10)37)23(29,30)31)36(22(12)28)18-16(26)21(27)35-17(18)20(40)11-4-2-9(6-15(11)38)24(32,33)34/h1-7,35,37-38H

Standard InChI Key:  JTUHXUBIPJAPPC-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: 646.15

Molecular Weight (Monoisotopic): 643.9299

AlogP: 8.33

#Rotatable Bonds: 5

Polar Surface Area: 95.32

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.33

CX Basic pKa:

CX LogP: 9.07

CX LogD: 7.43

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -0.33

References

1. Li R, Cheng C, Balasis ME, Liu Y, Garner TP, Daniel KG, Li J, Qin Y, Gavathiotis E, Sebti SM..  (2015)  Design, synthesis and evaluation of marinopyrrole derivatives as selective inhibitors of Mcl-1 binding to pro-apoptotic Bim and dual Mcl-1/Bcl-xL inhibitors.,  90  [PMID:25437618] [10.1016/j.ejmech.2014.11.035]

2. Xiao Y, Yang J, Zou L, Wu P, Li W, Yan Y, Li Y, Li S, Song H, Zhong W, Qin Y..  (2022)  Synthesis of 10,10'-bis(trifluoromethyl) marinopyrrole A derivatives and evaluation of their antiviral activities in vitro.,  238  [PMID:35598412] [10.1016/j.ejmech.2022.114436]

Source

Source(1):

• Scientific Literature