ID: ALA4762804

Max Phase: Preclinical

Molecular Formula: C47H45ClFN7O5S

Molecular Weight: 874.44

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Nc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1

Standard InChI:  InChI=1S/C47H45ClFN7O5S/c1-29-34(16-17-39(42(29)48)60-25-24-56-22-20-55(2)21-23-56)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)54-36(47(57)58)26-31-8-4-6-10-37(31)61-27-33-18-19-50-44(53-33)35-9-5-7-11-38(35)59-3/h4-19,28,36H,20-27H2,1-3H3,(H,57,58)(H,51,52,54)/t36-/m1/s1

Standard InChI Key:  NBODRQUVHHMFOO-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: 874.44

Molecular Weight (Monoisotopic): 873.2875

AlogP: 8.90

#Rotatable Bonds: 16

Polar Surface Area: 135.06

Molecular Species: ACID

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.40

CX Basic pKa: 7.65

CX LogP: 6.16

CX LogD: 6.03

Aromatic Rings: 7

Heavy Atoms: 62

QED Weighted: 0.10

Np Likeness Score: -1.08

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