ID: ALA1288871

Max Phase: Preclinical

Molecular Formula: C17H14N2

Molecular Weight: 246.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(C2=NCCc3c2[nH]c2ccccc32)cc1

Standard InChI:  InChI=1S/C17H14N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,19H,10-11H2

Standard InChI Key:  LDMKQGDSXJEJHC-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: 246.31

Molecular Weight (Monoisotopic): 246.1157

AlogP: 3.56

#Rotatable Bonds: 1

Polar Surface Area: 28.15

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.09

CX LogP: 3.73

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: 0.40

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