ID: ALA3393652

Max Phase: Preclinical

Molecular Formula: C25H18Cl4N2O4

Molecular Weight: 552.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1C(=O)c1c(-n2c(C(=O)c3ccccc3OC)cc(Cl)c2Cl)c(Cl)c(Cl)n1C

Standard InChI:  InChI=1S/C25H18Cl4N2O4/c1-30-21(23(33)14-9-5-7-11-18(14)35-3)20(19(27)25(30)29)31-16(12-15(26)24(31)28)22(32)13-8-4-6-10-17(13)34-2/h4-12H,1-3H3

Standard InChI Key:  LLLZLYIIZFYOIF-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: 552.24

Molecular Weight (Monoisotopic): 550.0021

AlogP: 6.91

#Rotatable Bonds: 7

Polar Surface Area: 62.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.53

CX LogD: 6.53

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -0.51

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]

Source

Source(1):

• Scientific Literature