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

ID: ALA4790907

PubChem CID: 162672199

Max Phase: Preclinical

Molecular Formula: C44H43ClN6O6S

Molecular Weight: 819.38

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC#Cc1sc2ncnc(O[C@H](Cc3ccccc3OCc3ccnc(-c4ccccc4OC)n3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C

Standard InChI: InChI=1S/C44H43ClN6O6S/c1-5-10-37-38(31-15-16-35(40(45)28(31)2)55-24-23-51-21-19-50(3)20-22-51)39-42(47-27-48-43(39)58-37)57-36(44(52)53)25-29-11-6-8-13-33(29)56-26-30-17-18-46-41(49-30)32-12-7-9-14-34(32)54-4/h6-9,11-18,27,36H,19-26H2,1-4H3,(H,52,53)/t36-/m1/s1

Standard InChI Key: KKLUJIFABRRAHW-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: 819.38	Molecular Weight (Monoisotopic): 818.2653	AlogP: 7.44	#Rotatable Bonds: 15
Polar Surface Area: 132.26	Molecular Species: ACID	HBA: 12	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 12	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.87	CX Basic pKa: 7.65	CX LogP: 5.72	CX LogD: 5.59
Aromatic Rings: 6	Heavy Atoms: 58	QED Weighted: 0.10	Np Likeness Score: -0.71

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-(prop-1-yn-1-yl)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