ID: ALA5202865

Max Phase: Preclinical

Molecular Formula: C18H20BrNO3

Molecular Weight: 378.27

Representations

Canonical SMILES:  CC(C)(C)c1cccc(Br)c1OCC(=O)Nc1ccc(O)cc1

Standard InChI:  InChI=1S/C18H20BrNO3/c1-18(2,3)14-5-4-6-15(19)17(14)23-11-16(22)20-12-7-9-13(21)10-8-12/h4-10,21H,11H2,1-3H3,(H,20,22)

Standard InChI Key:  BQXHVHWCSUQHFB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 378.27

Molecular Weight (Monoisotopic): 377.0627

AlogP: 4.47

#Rotatable Bonds: 4

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.44

CX Basic pKa:

CX LogP: 4.74

CX LogD: 4.73

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -0.97

References

1. Wang L, Liu M, Zu Y, Yao H, Wu C, Zhang R, Ma W, Lu H, Xi S, Liu Y, Hua L, Wang G, Tang Y..  (2022)  Optimization of NAMPT activators to achieve in vivo neuroprotective efficacy.,  236  [PMID:35385807] [10.1016/j.ejmech.2022.114260]

Source

Source(1):

• Scientific Literature