ID: ALA4757520

Max Phase: Preclinical

Molecular Formula: C44H39ClFN5O6S

Molecular Weight: 820.34

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN(C)C)c(Cl)c4C)c23)C(=O)O)n1

Standard InChI:  InChI=1S/C44H39ClFN5O6S/c1-26-31(17-18-35(39(26)45)55-22-21-51(2)3)37-38-42(48-25-49-43(38)58-40(37)27-13-15-29(46)16-14-27)57-36(44(52)53)23-28-9-5-7-11-33(28)56-24-30-19-20-47-41(50-30)32-10-6-8-12-34(32)54-4/h5-20,25,36H,21-24H2,1-4H3,(H,52,53)/t36-/m1/s1

Standard InChI Key:  QEJARSYZXAFQQG-PSXMRANNSA-N

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

Properties

Molecular Weight: 820.34

Molecular Weight (Monoisotopic): 819.2294

AlogP: 9.19

#Rotatable Bonds: 16

Polar Surface Area: 129.02

Molecular Species: ZWITTERION

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.12

CX Basic pKa: 8.69

CX LogP: 6.52

CX LogD: 6.51

Aromatic Rings: 7

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -0.88

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