ID: ALA3944678

Max Phase: Preclinical

Molecular Formula: C43H54N8O9S3

Molecular Weight: 923.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCn1cc(COc2ccc(N3CCN(C(=O)c4cc5c(s4)-c4ccccc4S(=O)(=O)C5)CC3)cc2)nn1

Standard InChI:  InChI=1S/C43H54N8O9S3/c52-39(8-4-2-6-36-40-35(28-61-36)45-43(54)46-40)44-13-19-57-21-23-59-24-22-58-20-18-51-26-31(47-48-51)27-60-33-11-9-32(10-12-33)49-14-16-50(17-15-49)42(53)37-25-30-29-63(55,56)38-7-3-1-5-34(38)41(30)62-37/h1,3,5,7,9-12,25-26,35-36,40H,2,4,6,8,13-24,27-29H2,(H,44,52)(H2,45,46,54)/t35-,36-,40-/m0/s1

Standard InChI Key:  UHTZSHFDYVGELL-VXMGAWDISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 923.15

Molecular Weight (Monoisotopic): 922.3176

AlogP: 3.73

#Rotatable Bonds: 22

Polar Surface Area: 195.55

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.41

CX Basic pKa: 3.94

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: -1.53

References

1. Won SJ, Eschweiler JD, Majmudar JD, Chong FS, Hwang SY, Ruotolo BT, Martin BR..  (2017)  Affinity-Based Selectivity Profiling of an In-Class Selective Competitive Inhibitor of Acyl Protein Thioesterase 2.,  8  (2): [PMID:28197315] [10.1021/acsmedchemlett.6b00441]

Source

Source(1):

• Scientific Literature