ID: ALA3393648

Max Phase: Preclinical

Molecular Formula: C22H11Cl5N2O4

Molecular Weight: 544.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(Cl)cc2O)cc(Cl)c1Cl

Standard InChI:  InChI=1S/C22H11Cl5N2O4/c23-9-5-6-11(15(31)7-9)19(32)13-8-12(24)22(27)29(13)18-16(25)21(26)28-17(18)20(33)10-3-1-2-4-14(10)30/h1-8,28,30-31H

Standard InChI Key:  SUAOKGAOBSNFQV-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: 544.61

Molecular Weight (Monoisotopic): 541.9161

AlogP: 6.95

#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: 6.26

CX Basic pKa:

CX LogP: 7.92

CX LogD: 6.37

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -0.26

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. Yang Z, Liu Y, Ahn J, Qiao Z, Endres JL, Gautam N, Huang Y, Li J, Zheng J, Alnouti Y, Bayles KW, Li R..  (2016)  Novel fluorinated pyrrolomycins as potent anti-staphylococcal biofilm agents: Design, synthesis, pharmacokinetics and antibacterial activities.,  124  [PMID:27565555] [10.1016/j.ejmech.2016.08.017]

Source

Source(1):

• Scientific Literature