ID: ALA4754629

Max Phase: Preclinical

Molecular Formula: C44H44ClN7O5S

Molecular Weight: 818.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CC#Cc1sc2ncnc(N[C@H](Cc3ccccc3OCc3ccnc(-c4ccccc4OC)n3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C

Standard InChI:  InChI=1S/C44H44ClN7O5S/c1-5-10-37-38(31-15-16-36(40(45)28(31)2)56-24-23-52-21-19-51(3)20-22-52)39-42(47-27-48-43(39)58-37)50-33(44(53)54)25-29-11-6-8-13-34(29)57-26-30-17-18-46-41(49-30)32-12-7-9-14-35(32)55-4/h6-9,11-18,27,33H,19-26H2,1-4H3,(H,53,54)(H,47,48,50)/t33-/m1/s1

Standard InChI Key:  IEFFHFKXSCXKRI-MGBGTMOVSA-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: 818.40

Molecular Weight (Monoisotopic): 817.2813

AlogP: 7.47

#Rotatable Bonds: 15

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: 4.16

CX Basic pKa: 7.65

CX LogP: 5.49

CX LogD: 5.36

Aromatic Rings: 6

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -0.85

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