(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-phenylpropanoic acid

ID: ALA4751503

PubChem CID: 162652132

Max Phase: Preclinical

Molecular Formula: C35H34ClFN4O4S

Molecular Weight: 661.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C35H34ClFN4O4S/c1-22-26(12-13-27(31(22)36)44-19-18-41-16-14-40(2)15-17-41)29-30-33(45-28(35(42)43)20-23-6-4-3-5-7-23)38-21-39-34(30)46-32(29)24-8-10-25(37)11-9-24/h3-13,21,28H,14-20H2,1-2H3,(H,42,43)/t28-/m1/s1

Standard InChI Key:  JCLDDGHQXBGBSK-MUUNZHRXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4751503

   ---

Molecule Features

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: 661.20

Molecular Weight (Monoisotopic): 660.1973

AlogP: 6.83

#Rotatable Bonds: 11

Polar Surface Area: 88.02

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.90

CX Basic pKa: 7.68

CX LogP: 4.99

CX LogD: 4.85

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.91

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]

Source

Source(1):

• Scientific Literature