ID: ALA5091405

Max Phase: Preclinical

Molecular Formula: C23H31N3O2

Molecular Weight: 381.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC#Cc1ccc(NC2CCN(C(=O)CC3CC3)CC2)c(C(N)=O)c1

Standard InChI:  InChI=1S/C23H31N3O2/c1-2-3-4-5-6-17-9-10-21(20(15-17)23(24)28)25-19-11-13-26(14-12-19)22(27)16-18-7-8-18/h9-10,15,18-19,25H,2-4,7-8,11-14,16H2,1H3,(H2,24,28)

Standard InChI Key:  PUKQFVJDNGORJO-UHFFFAOYSA-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: 381.52

Molecular Weight (Monoisotopic): 381.2416

AlogP: 3.53

#Rotatable Bonds: 7

Polar Surface Area: 75.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.06

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -0.93

References

1. Xu S, Guo A, Chen NN, Dai W, Yang HA, Xie W, Wang M, You QD, Xu XL..  (2021)  Design and synthesis of Grp94 selective inhibitors based on Phe199 induced fit mechanism and their anti-inflammatory effects.,  223  [PMID:34174740] [10.1016/j.ejmech.2021.113604]

Source

Source(1):

• Scientific Literature