(2R)-3-(2-[(1-tert-Butyl-1H-pyrazol-5-yl)methoxy]phenyl)-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)propanoic acid

ID: ALA4760777

Chembl Id: CHEMBL4760777

PubChem CID: 162658449

Max Phase: Preclinical

Molecular Formula: C43H46ClFN6O5S

Molecular Weight: 813.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4C(C)(C)C)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C43H46ClFN6O5S/c1-27-32(14-15-34(38(27)44)54-23-22-50-20-18-49(5)19-21-50)36-37-40(46-26-47-41(37)57-39(36)28-10-12-30(45)13-11-28)56-35(42(52)53)24-29-8-6-7-9-33(29)55-25-31-16-17-48-51(31)43(2,3)4/h6-17,26,35H,18-25H2,1-5H3,(H,52,53)/t35-/m1/s1

Standard InChI Key:  YDHHSXYDSSAVJU-PGUFJCEWSA-N

Alternative Forms

1. Parent:

   

   ALA4760777

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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: 813.40

Molecular Weight (Monoisotopic): 812.2923

AlogP: 8.36

#Rotatable Bonds: 14

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: 5.94

CX LogD: 5.80

Aromatic Rings: 6

Heavy Atoms: 57

QED Weighted: 0.12

Np Likeness Score: -1.05

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