ID: ALA1949717

Max Phase: Preclinical

Molecular Formula: C25H39FN4O5S

Molecular Weight: 526.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCNC(=O)C1(F)C#CCCCCC1

Standard InChI:  InChI=1S/C25H39FN4O5S/c26-25(10-6-2-1-3-7-11-25)23(32)28-13-15-35-17-16-34-14-12-27-21(31)9-5-4-8-20-22-19(18-36-20)29-24(33)30-22/h19-20,22H,1-6,8-10,12-18H2,(H,27,31)(H,28,32)(H2,29,30,33)/t19-,20-,22-,25?/m0/s1

Standard InChI Key:  RLUGXZPZYUQHGX-YDFKZUBFSA-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: 526.68

Molecular Weight (Monoisotopic): 526.2625

AlogP: 1.65

#Rotatable Bonds: 15

Polar Surface Area: 117.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.60

CX Basic pKa:

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: 0.04

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