(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-(4-methylpyridin-3-yl)pyrimidin-4-yl]methoxy)phenyl)propanoic acid

ID: ALA4757943

PubChem CID: 162657013

Max Phase: Preclinical

Molecular Formula: C46H43ClFN7O5S

Molecular Weight: 860.41

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccncc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1

Standard InChI: InChI=1S/C46H43ClFN7O5S/c1-28-14-16-49-25-35(28)43-50-17-15-33(53-43)26-59-36-7-5-4-6-31(36)24-38(46(56)57)60-44-40-39(42(61-45(40)52-27-51-44)30-8-10-32(48)11-9-30)34-12-13-37(41(47)29(34)2)58-23-22-55-20-18-54(3)19-21-55/h4-17,25,27,38H,18-24,26H2,1-3H3,(H,56,57)/t38-/m1/s1

Standard InChI Key: DMBRVEYWMLVOLT-KXQOOQHDSA-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: 860.41	Molecular Weight (Monoisotopic): 859.2719	AlogP: 8.57	#Rotatable Bonds: 15
Polar Surface Area: 135.92	Molecular Species: ACID	HBA: 12	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 12	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.12	CX Basic pKa: 7.65	CX LogP: 5.84	CX LogD: 5.73
Aromatic Rings: 7	Heavy Atoms: 61	QED Weighted: 0.11	Np Likeness Score: -1.00

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-(4-methylpyridin-3-yl)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