ID: ALA214077

Max Phase: Preclinical

Molecular Formula: C17H21NaO4

Molecular Weight: 290.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CC[C@@H](O)C(C)(C)[C@@]12Cc1cc(C(=O)[O-])ccc1O2.[Na+]

Standard InChI:  InChI=1S/C17H22O4.Na/c1-10-4-7-14(18)16(2,3)17(10)9-12-8-11(15(19)20)5-6-13(12)21-17;/h5-6,8,10,14,18H,4,7,9H2,1-3H3,(H,19,20);/q;+1/p-1/t10-,14+,17+;/m0./s1

Standard InChI Key:  HADKAHLVCWHYPD-NKDGEMLNSA-M

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: 290.36

Molecular Weight (Monoisotopic): 290.1518

AlogP: 2.88

#Rotatable Bonds: 1

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.34

CX Basic pKa:

CX LogP: 3.11

CX LogD: 0.18

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: 2.05

References

1. Useglio M, Castellano PM, Operto MA, Torres R, Kaufman TS..  (2006)  Synthesis of 3H-spiro[benzofuran-2,1'-cyclohexane] derivatives from naturally occurring filifolinol and their classical complement pathway inhibitory activity.,  16  (19): [PMID:16875818] [10.1016/j.bmcl.2006.07.029]

Source

Source(1):

• Scientific Literature