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

ID: ALA4753781

PubChem CID: 162653906

Max Phase: Preclinical

Molecular Formula: C37H35ClN4O5S

Molecular Weight: 683.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c(-c3cc4ccccc4o3)sc3ncnc(O[C@H](Cc4ccccc4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C37H35ClN4O5S/c1-23-26(12-13-28(33(23)38)45-19-18-42-16-14-41(2)15-17-42)31-32-35(47-30(37(43)44)20-24-8-4-3-5-9-24)39-22-40-36(32)48-34(31)29-21-25-10-6-7-11-27(25)46-29/h3-13,21-22,30H,14-20H2,1-2H3,(H,43,44)/t30-/m1/s1

Standard InChI Key:  OGMRQUDWJYQDRY-SSEXGKCCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4753781

   ---

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: 683.23

Molecular Weight (Monoisotopic): 682.2017

AlogP: 7.43

#Rotatable Bonds: 11

Polar Surface Area: 101.16

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.42

CX Basic pKa: 7.65

CX LogP: 4.94

CX LogD: 4.80

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.15

Np Likeness Score: -0.63

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