(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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy)propanoic acid

ID: ALA4794417

PubChem CID: 162674074

Max Phase: Preclinical

Molecular Formula: C41H44ClFN6O6S

Molecular Weight: 803.36

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)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O

Standard InChI: InChI=1S/C41H44ClFN6O6S/c1-4-5-16-49-28(14-15-46-49)24-53-30-9-7-6-8-27(30)23-33(41(50)51)55-39-36-35(38(32-12-13-34(43)54-32)56-40(36)45-25-44-39)29-10-11-31(37(42)26(29)2)52-22-21-48-19-17-47(3)18-20-48/h6-15,25,33H,4-5,16-24H2,1-3H3,(H,50,51)/t33-/m1/s1

Standard InChI Key: NQUNNCVGMRBBGH-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: 803.36	Molecular Weight (Monoisotopic): 802.2716	AlogP: 8.00	#Rotatable Bonds: 17
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: 5.16	CX LogD: 5.02
Aromatic Rings: 6	Heavy Atoms: 56	QED Weighted: 0.10	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)-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-(5-fluorofuran-2-yl)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