ID: ALA1949716

Max Phase: Preclinical

Molecular Formula: C29H46N4O7S

Molecular Weight: 594.78

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H46N4O7S/c34-26(10-6-5-9-25-27-24(20-41-25)32-28(35)33-27)30-11-13-37-15-17-39-18-16-38-14-12-31-29(36)40-19-23-21-7-3-1-2-4-8-22(21)23/h21-25,27H,3-20H2,(H,30,34)(H,31,36)(H2,32,33,35)/t21-,22+,23-,24-,25-,27-/m0/s1

Standard InChI Key:  LZIHJLCCQAFQSO-MARWMVOVSA-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: 594.78

Molecular Weight (Monoisotopic): 594.3087

AlogP: 2.04

#Rotatable Bonds: 19

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: 13.45

CX Basic pKa:

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.10

Np Likeness Score: -0.06

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