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

ID: ALA4790822

PubChem CID: 154815661

Max Phase: Preclinical

Molecular Formula: C38H38ClFN6O6S

Molecular Weight: 761.28

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)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4C)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI: InChI=1S/C38H38ClFN6O6S/c1-23-26(8-9-28(34(23)39)49-19-18-46-16-14-44(2)15-17-46)32-33-36(41-22-42-37(33)53-35(32)29-10-11-31(40)51-29)52-30(38(47)48)20-24-6-4-5-7-27(24)50-21-25-12-13-43-45(25)3/h4-13,22,30H,14-21H2,1-3H3,(H,47,48)/t30-/m1/s1

Standard InChI Key: AQVKIYGPKKZICS-SSEXGKCCSA-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: 761.28	Molecular Weight (Monoisotopic): 760.2246	AlogP: 6.73	#Rotatable Bonds: 14
Polar Surface Area: 128.21	Molecular Species: ACID	HBA: 12	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 12	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.95	CX Basic pKa: 7.65	CX LogP: 3.83	CX LogD: 3.69
Aromatic Rings: 6	Heavy Atoms: 53	QED Weighted: 0.13	Np Likeness Score: -0.98

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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy)-3-(2-[(1-methyl-1H-pyrazol-5-yl)methoxy]phenyl)propanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source