(2R)-2-([(5Sa)-5-(3-Chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl)-6-(2-methyl-1,3-thiazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]oxy)-3-phenylpropanoic acid

ID: ALA4764571

PubChem CID: 162660814

Max Phase: Preclinical

Molecular Formula: C33H34ClN5O4S2

Molecular Weight: 664.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2sc3ncnc(O[C@H](Cc4ccccc4)C(=O)O)c3c2-c2ccc(OCCN3CCN(C)CC3)c(Cl)c2C)cs1

Standard InChI:  InChI=1S/C33H34ClN5O4S2/c1-20-23(9-10-25(29(20)34)42-16-15-39-13-11-38(3)12-14-39)27-28-31(43-26(33(40)41)17-22-7-5-4-6-8-22)35-19-36-32(28)45-30(27)24-18-44-21(2)37-24/h4-10,18-19,26H,11-17H2,1-3H3,(H,40,41)/t26-/m1/s1

Standard InChI Key:  IGZFDVQGVPGLFW-AREMUKBSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764571

   ---

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: 664.25

Molecular Weight (Monoisotopic): 663.1741

AlogP: 6.45

#Rotatable Bonds: 11

Polar Surface Area: 100.91

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.15

CX Basic pKa: 7.65

CX LogP: 4.00

CX LogD: 3.86

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -0.92

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