ID: ALA1571964

Max Phase: Preclinical

Molecular Formula: C20H21NO6

Molecular Weight: 371.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)ccc2c3c(c(=O)oc12)CCC3

Standard InChI:  InChI=1S/C20H21NO6/c1-11-16(26-10-17(22)21-9-3-6-15(21)19(23)24)8-7-13-12-4-2-5-14(12)20(25)27-18(11)13/h7-8,15H,2-6,9-10H2,1H3,(H,23,24)/t15-/m1/s1

Standard InChI Key:  WJGYFJYLRQXZCJ-OAHLLOKOSA-N

Molecule Features

Natural Product: Yes

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: 371.39

Molecular Weight (Monoisotopic): 371.1369

AlogP: 2.04

#Rotatable Bonds: 4

Polar Surface Area: 97.05

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.35

CX Basic pKa:

CX LogP: 2.03

CX LogD: -1.39

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.83

Np Likeness Score: -0.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays