(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-ethyl-1H-pyrazol-5-yl)methoxy]phenyl)propanoic acid

ID: ALA4750737

PubChem CID: 148032047

Max Phase: Preclinical

Molecular Formula: C39H40ClFN6O6S

Molecular Weight: 775.30

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCn1nccc1COc1ccccc1C[C@@H](Oc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O

Standard InChI: InChI=1S/C39H40ClFN6O6S/c1-4-47-26(13-14-44-47)22-51-28-8-6-5-7-25(28)21-31(39(48)49)53-37-34-33(36(30-11-12-32(41)52-30)54-38(34)43-23-42-37)27-9-10-29(35(40)24(27)2)50-20-19-46-17-15-45(3)16-18-46/h5-14,23,31H,4,15-22H2,1-3H3,(H,48,49)/t31-/m1/s1

Standard InChI Key: JCULZPSMZKEGKP-WJOKGBTCSA-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: 775.30	Molecular Weight (Monoisotopic): 774.2403	AlogP: 7.22	#Rotatable Bonds: 15
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: 4.19	CX LogD: 4.05
Aromatic Rings: 6	Heavy Atoms: 54	QED Weighted: 0.11	Np Likeness Score: -1.06

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-ethyl-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