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

ID: ALA4800000

Chembl Id: CHEMBL4800000

PubChem CID: 162676858

Max Phase: Preclinical

Molecular Formula: C41H42ClFN6O7S

Molecular Weight: 817.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCc1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)o4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1

Standard InChI:  InChI=1S/C41H42ClFN6O7S/c1-25-28(8-9-30(37(25)42)53-21-19-49-17-15-48(2)16-18-49)35-36-39(45-24-46-40(36)57-38(35)31-10-11-33(43)55-31)56-32(41(50)51)22-26-6-4-5-7-29(26)54-23-27-12-14-44-34(47-27)13-20-52-3/h4-12,14,24,32H,13,15-23H2,1-3H3,(H,50,51)/t32-/m1/s1

Standard InChI Key:  BIPFXVKZPSNADH-JGCGQSQUSA-N

Alternative Forms

1. Parent:

   

   ALA4800000

   ---

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: 817.34

Molecular Weight (Monoisotopic): 816.2508

AlogP: 6.98

#Rotatable Bonds: 17

Polar Surface Area: 145.40

Molecular Species: ACID

HBA: 13

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.88

CX Basic pKa: 7.65

CX LogP: 3.48

CX LogD: 3.35

Aromatic Rings: 6

Heavy Atoms: 57

QED Weighted: 0.10

Np Likeness Score: -0.87

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