(2R)-2-([(5Sa)-5-(3-Chloro-4-[2-(dimethylamino)ethoxy]-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy)-3-(2-([2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy)phenyl)propanoic acid

ID: ALA4757520

PubChem CID: 162657222

Max Phase: Preclinical

Molecular Formula: C44H39ClFN5O6S

Molecular Weight: 820.34

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN(C)C)c(Cl)c4C)c23)C(=O)O)n1

Standard InChI: InChI=1S/C44H39ClFN5O6S/c1-26-31(17-18-35(39(26)45)55-22-21-51(2)3)37-38-42(48-25-49-43(38)58-40(37)27-13-15-29(46)16-14-27)57-36(44(52)53)23-28-9-5-7-11-33(28)56-24-30-19-20-47-41(50-30)32-10-6-8-12-34(32)54-4/h5-20,25,36H,21-24H2,1-4H3,(H,52,53)/t36-/m1/s1

Standard InChI Key: QEJARSYZXAFQQG-PSXMRANNSA-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: 820.34	Molecular Weight (Monoisotopic): 819.2294	AlogP: 9.19	#Rotatable Bonds: 16
Polar Surface Area: 129.02	Molecular Species: ZWITTERION	HBA: 11	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 11	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.12	CX Basic pKa: 8.69	CX LogP: 6.52	CX LogD: 6.51
Aromatic Rings: 7	Heavy Atoms: 58	QED Weighted: 0.10	Np Likeness Score: -0.88

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-4-[2-(dimethylamino)ethoxy]-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy)-3-(2-([2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy)phenyl)propanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source