ID: ALA4535151

Max Phase: Preclinical

Molecular Formula: C39H52ClN5O8S

Molecular Weight: 786.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C(=O)CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3

Standard InChI:  InChI=1S/C39H52ClN5O8S/c1-42(2)36(47)23-52-33-10-6-7-18-44(5)35(46)21-39(49,37(48)41-54(50,51)43(3)4)28-12-16-34-32(20-28)45(22-27-11-14-30(27)33)24-38(25-53-34)17-8-9-26-19-29(40)13-15-31(26)38/h6,10,12-13,15-16,19-20,27,30,33,49H,7-9,11,14,17-18,21-25H2,1-5H3,(H,41,48)/b10-6+/t27-,30+,33-,38-,39+/m0/s1

Standard InChI Key:  HRXIGERDBGMAPP-FTWHAGGKSA-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: 786.39

Molecular Weight (Monoisotopic): 785.3225

AlogP: 3.23

#Rotatable Bonds: 6

Polar Surface Area: 149.03

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.61

CX Basic pKa: 4.71

CX LogP: 1.81

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.42

Np Likeness Score: -0.03

References

1. Rescourio G, Gonzalez AZ, Jabri S, Belmontes B, Moody G, Whittington D, Huang X, Caenepeel S, Cardozo M, Cheng AC, Chow D, Dou H, Jones A, Kelly RC, Li Y, Lizarzaburu M, Lo MC, Mallari R, Meleza C, Rew Y, Simonovich S, Sun D, Turcotte S, Yan X, Wong SG, Yanez E, Zancanella M, Houze J, Medina JC, Hughes PE, Brown SP..  (2019)  Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an α-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.,  62  (22): [PMID:31736296] [10.1021/acs.jmedchem.9b01310]

Source

Source(1):

• Scientific Literature