ID: ALA1949715

Max Phase: Preclinical

Molecular Formula: C35H44N4O7S

Molecular Weight: 664.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCNC(=O)OC1Cc2ccccc2C#Cc2ccccc21

Standard InChI:  InChI=1S/C35H44N4O7S/c40-32(12-6-5-11-31-33-29(24-47-31)38-34(41)39-33)36-15-17-43-19-21-45-22-20-44-18-16-37-35(42)46-30-23-27-9-2-1-7-25(27)13-14-26-8-3-4-10-28(26)30/h1-4,7-10,29-31,33H,5-6,11-12,15-24H2,(H,36,40)(H,37,42)(H2,38,39,41)/t29-,30?,31-,33-/m0/s1

Standard InChI Key:  OYJIMTQBSCXIEE-BXDBIFLSSA-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: 664.83

Molecular Weight (Monoisotopic): 664.2931

AlogP: 3.30

#Rotatable Bonds: 18

Polar Surface Area: 136.25

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.41

CX Basic pKa:

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.11

Np Likeness Score: 0.11

References

1. van der Linden WA, Li N, Hoogendoorn S, Ruben M, Verdoes M, Guo J, Boons GJ, van der Marel GA, Florea BI, Overkleeft HS..  (2012)  Two-step bioorthogonal activity-based proteasome profiling using copper-free click reagents: a comparative study.,  20  (2): [PMID:21757357] [10.1016/j.bmc.2011.06.037]

Source

Source(1):

• Scientific Literature