ID: ALA1288870

Max Phase: Preclinical

Molecular Formula: C17H16N2O

Molecular Weight: 264.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1

Standard InChI:  InChI=1S/C17H16N2O/c20-12-6-7-15-14(10-12)13-8-9-18-16(17(13)19-15)11-4-2-1-3-5-11/h1-7,10,16,18-20H,8-9H2

Standard InChI Key:  CXHLMCAMGSKZMU-UHFFFAOYSA-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: 264.33

Molecular Weight (Monoisotopic): 264.1263

AlogP: 3.11

#Rotatable Bonds: 1

Polar Surface Area: 48.05

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.59

CX Basic pKa: 8.44

CX LogP: 2.85

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: 0.64

References

1. Lee YJ, Han YR, Park W, Nam SH, Oh KB, Lee HS..  (2010)  Synthetic analogs of indole-containing natural products as inhibitors of sortase A and isocitrate lyase.,  20  (23): [PMID:21035332] [10.1016/j.bmcl.2010.10.029]

Source

Source(1):

• Scientific Literature