ID: ALA3233847

Max Phase: Preclinical

Molecular Formula: C16H18BN3O4

Molecular Weight: 327.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccnc2ccccc12

Standard InChI:  InChI=1S/C16H18BN3O4/c21-15(20-9-3-6-14(20)17(23)24)10-19-16(22)12-7-8-18-13-5-2-1-4-11(12)13/h1-2,4-5,7-8,14,23-24H,3,6,9-10H2,(H,19,22)/t14-/m0/s1

Standard InChI Key:  KDSKSYZDLVUANF-AWEZNQCLSA-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: 327.15

Molecular Weight (Monoisotopic): 327.1390

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Jansen K, Heirbaut L, Verkerk R, Cheng JD, Joossens J, Cos P, Maes L, Lambeir AM, De Meester I, Augustyns K, Van der Veken P..  (2014)  Extended structure-activity relationship and pharmacokinetic investigation of (4-quinolinoyl)glycyl-2-cyanopyrrolidine inhibitors of fibroblast activation protein (FAP).,  57  (7): [PMID:24617858] [10.1021/jm500031w]

Source

Source(1):

• Scientific Literature