(2R)-2-([(5Sa)-5-(3-Chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl)-6-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy)-3-(2-methoxyphenyl)propanoic acid

ID: ALA4790371

PubChem CID: 162668969

Max Phase: Preclinical

Molecular Formula: C36H34ClF3N4O5S

Molecular Weight: 727.21

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COc1ccccc1C[C@@H](Oc1ncnc2sc(-c3ccc(F)c(F)c3F)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O

Standard InChI: InChI=1S/C36H34ClF3N4O5S/c1-20-22(9-11-26(30(20)37)48-17-16-44-14-12-43(2)13-15-44)28-29-34(49-27(36(45)46)18-21-6-4-5-7-25(21)47-3)41-19-42-35(29)50-33(28)23-8-10-24(38)32(40)31(23)39/h4-11,19,27H,12-18H2,1-3H3,(H,45,46)/t27-/m1/s1

Standard InChI Key: FSIWRUNSLLBZKH-HHHXNRCGSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 727.21	Molecular Weight (Monoisotopic): 726.1891	AlogP: 7.11	#Rotatable Bonds: 12
Polar Surface Area: 97.25	Molecular Species: ACID	HBA: 9	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.18	CX Basic pKa: 7.65	CX LogP: 5.11	CX LogD: 4.97
Aromatic Rings: 5	Heavy Atoms: 50	QED Weighted: 0.13	Np Likeness Score: -0.93

References

1. Szlavik Z,Csekei M,Paczal A,Szabo ZB,Sipos S,Radics G,Proszenyak A,Balint B,Murray J,Davidson J,Chen I,Dokurno P,Surgenor AE,Daniels ZM,Hubbard RE,Le Toumelin-Braizat G,Claperon A,Lysiak-Auvity G,Girard AM,Bruno A,Chanrion M,Colland F,Maragno AL,Demarles D,Geneste O,Kotschy A. (2020) Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor., 63 (22): [PMID:33146521] [10.1021/acs.jmedchem.0c01234]

(2R)-2-([(5Sa)-5-(3-Chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl)-6-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy)-3-(2-methoxyphenyl)propanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source