(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-(2-([1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]methoxy)phenyl)propanoic acid

ID: ALA4762274

Chembl Id: CHEMBL4762274

PubChem CID: 155324704

Max Phase: Preclinical

Molecular Formula: C41H39ClF4N6O5S

Molecular Weight: 839.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C41H39ClF4N6O5S/c1-25-30(11-12-32(36(25)42)55-20-19-51-17-15-50(2)16-18-51)34-35-38(47-24-48-39(35)58-37(34)26-7-9-28(43)10-8-26)57-33(40(53)54)21-27-5-3-4-6-31(27)56-22-29-13-14-49-52(29)23-41(44,45)46/h3-14,24,33H,15-23H2,1-2H3,(H,53,54)/t33-/m1/s1

Standard InChI Key:  TXHHLDAFNLESBP-MGBGTMOVSA-N

Alternative Forms

1. Parent:

   

   ALA4762274

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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: 839.31

Molecular Weight (Monoisotopic): 838.2327

AlogP: 8.16

#Rotatable Bonds: 15

Polar Surface Area: 115.07

Molecular Species: ACID

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.07

CX Basic pKa: 7.65

CX LogP: 5.84

CX LogD: 5.70

Aromatic Rings: 6

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -1.14

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