(2R)-2-[(6-Acetyl-(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: ALA4776023

PubChem CID: 162643800

Max Phase: Preclinical

Molecular Formula: C31H33ClN4O5S

Molecular Weight: 609.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C

Standard InChI:  InChI=1S/C31H33ClN4O5S/c1-19-22(9-10-23(27(19)32)40-16-15-36-13-11-35(3)12-14-36)25-26-29(33-18-34-30(26)42-28(25)20(2)37)41-24(31(38)39)17-21-7-5-4-6-8-21/h4-10,18,24H,11-17H2,1-3H3,(H,38,39)/t24-/m1/s1

Standard InChI Key:  FDUXEUYHPUGQRD-XMMPIXPASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776023

   ---

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: 609.15

Molecular Weight (Monoisotopic): 608.1860

AlogP: 5.22

#Rotatable Bonds: 11

Polar Surface Area: 105.09

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.08

CX Basic pKa: 7.65

CX LogP: 2.88

CX LogD: 2.74

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -0.78

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