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

ID: ALA4752514

PubChem CID: 162652992

Max Phase: Preclinical

Molecular Formula: C37H35ClF4N4O5S

Molecular Weight: 759.22

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI: InChI=1S/C37H35ClF4N4O5S/c1-22-26(11-12-28(32(22)38)49-18-17-46-15-13-45(2)14-16-46)30-31-34(43-21-44-35(31)52-33(30)23-7-9-25(39)10-8-23)51-29(36(47)48)19-24-5-3-4-6-27(24)50-20-37(40,41)42/h3-12,21,29H,13-20H2,1-2H3,(H,47,48)/t29-/m1/s1

Standard InChI Key: SCOXDAAMEDKEOW-GDLZYMKVSA-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: 759.22	Molecular Weight (Monoisotopic): 758.1953	AlogP: 7.77	#Rotatable Bonds: 13
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: 4.43	CX Basic pKa: 7.65	CX LogP: 5.80	CX LogD: 5.66
Aromatic Rings: 5	Heavy Atoms: 52	QED Weighted: 0.12	Np Likeness Score: -1.05

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-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy)-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source