ID: ALA214520

Max Phase: Preclinical

Molecular Formula: C17H21NaO6

Molecular Weight: 322.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]1(O)CC[C@@H]([C@]2(C)Cc3c(O)ccc(C(=O)[O-])c3O2)C[C@H]1O.[Na+]

Standard InChI:  InChI=1S/C17H22O6.Na/c1-16(22)6-5-9(7-13(16)19)17(2)8-11-12(18)4-3-10(15(20)21)14(11)23-17;/h3-4,9,13,18-19,22H,5-8H2,1-2H3,(H,20,21);/q;+1/p-1/t9-,13-,16+,17+;/m1./s1

Standard InChI Key:  ZIJUTOYEFPEYII-UYEOROLZSA-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: 322.36

Molecular Weight (Monoisotopic): 322.1416

AlogP: 1.70

#Rotatable Bonds: 2

Polar Surface Area: 107.22

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.01

CX Basic pKa:

CX LogP: 1.48

CX LogD: -1.67

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: 2.29

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