ID: ALA2177723

Max Phase: Preclinical

Molecular Formula: C21H22N2O5

Molecular Weight: 382.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CCc1c[nH]c2cc(OC(=O)N(C)c3ccc(OC)cc3)ccc12

Standard InChI:  InChI=1S/C21H22N2O5/c1-23(15-5-7-16(26-2)8-6-15)21(25)28-17-9-10-18-14(4-11-20(24)27-3)13-22-19(18)12-17/h5-10,12-13,22H,4,11H2,1-3H3

Standard InChI Key:  AVBPTTATXCPVLJ-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: 382.42

Molecular Weight (Monoisotopic): 382.1529

AlogP: 3.92

#Rotatable Bonds: 6

Polar Surface Area: 80.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -0.51

References

1. Yanovsky I, Finkin-Groner E, Zaikin A, Lerman L, Shalom H, Zeeli S, Weill T, Ginsburg I, Nudelman A, Weinstock M..  (2012)  Carbamate derivatives of indolines as cholinesterase inhibitors and antioxidants for the treatment of Alzheimer's disease.,  55  (23): [PMID:23151013] [10.1021/jm301411g]

Source

Source(1):

• Scientific Literature