(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-(pyrazin-2-ylmethoxy)phenyl]propanoic acid

ID: ALA4758300

PubChem CID: 154815662

Max Phase: Preclinical

Molecular Formula: C40H38ClFN6O5S

Molecular Weight: 769.30

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4cnccn4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI: InChI=1S/C40H38ClFN6O5S/c1-25-30(11-12-32(36(25)41)51-20-19-48-17-15-47(2)16-18-48)34-35-38(45-24-46-39(35)54-37(34)26-7-9-28(42)10-8-26)53-33(40(49)50)21-27-5-3-4-6-31(27)52-23-29-22-43-13-14-44-29/h3-14,22,24,33H,15-21,23H2,1-2H3,(H,49,50)/t33-/m1/s1

Standard InChI Key: SADZXBZFMGZHNM-MGBGTMOVSA-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: 769.30	Molecular Weight (Monoisotopic): 768.2297	AlogP: 7.20	#Rotatable Bonds: 14
Polar Surface Area: 123.03	Molecular Species: ACID	HBA: 11	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 11	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.00	CX Basic pKa: 7.65	CX LogP: 4.19	CX LogD: 4.04
Aromatic Rings: 6	Heavy Atoms: 54	QED Weighted: 0.12	Np Likeness Score: -1.06

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-(pyrazin-2-ylmethoxy)phenyl]propanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source