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

ID: ALA4764934

PubChem CID: 162662217

Max Phase: Preclinical

Molecular Formula: C35H36ClN5O5S

Molecular Weight: 674.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1C[C@@H](Oc1ncnc2sc(-c3cccnc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O

Standard InChI:  InChI=1S/C35H36ClN5O5S/c1-22-25(10-11-27(31(22)36)45-18-17-41-15-13-40(2)14-16-41)29-30-33(38-21-39-34(30)47-32(29)24-8-6-12-37-20-24)46-28(35(42)43)19-23-7-4-5-9-26(23)44-3/h4-12,20-21,28H,13-19H2,1-3H3,(H,42,43)/t28-/m1/s1

Standard InChI Key:  TZKBLZUOXQKSSN-MUUNZHRXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764934

   ---

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: 674.22

Molecular Weight (Monoisotopic): 673.2126

AlogP: 6.09

#Rotatable Bonds: 12

Polar Surface Area: 110.14

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.97

CX Basic pKa: 7.65

CX LogP: 3.46

CX LogD: 3.33

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.17

Np Likeness Score: -0.82

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