(2R)-3-(2-[(1-Butyl-1H-pyrazol-5-yl)methoxy]phenyl)-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)propanoic acid

ID: ALA4776828

PubChem CID: 162643013

Max Phase: Preclinical

Molecular Formula: C43H46ClFN6O5S

Molecular Weight: 813.40

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCn1nccc1COc1ccccc1C[C@@H](Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O

Standard InChI: InChI=1S/C43H46ClFN6O5S/c1-4-5-18-51-32(16-17-48-51)26-55-34-9-7-6-8-30(34)25-36(43(52)53)56-41-38-37(40(57-42(38)47-27-46-41)29-10-12-31(45)13-11-29)33-14-15-35(39(44)28(33)2)54-24-23-50-21-19-49(3)20-22-50/h6-17,27,36H,4-5,18-26H2,1-3H3,(H,52,53)/t36-/m1/s1

Standard InChI Key: GRLWXWQLTFVMKK-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: 813.40	Molecular Weight (Monoisotopic): 812.2923	AlogP: 8.40	#Rotatable Bonds: 17
Polar Surface Area: 115.07	Molecular Species: ACID	HBA: 11	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 11	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.07	CX Basic pKa: 7.65	CX LogP: 6.21	CX LogD: 6.07
Aromatic Rings: 6	Heavy Atoms: 57	QED Weighted: 0.10	Np Likeness Score: -1.09

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)-3-(2-[(1-Butyl-1H-pyrazol-5-yl)methoxy]phenyl)-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)propanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source