ID: ALA385874

Max Phase: Preclinical

Molecular Formula: C18H20NNaO4

Molecular Weight: 315.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CC[C@@H](O)C(C)(C)[C@@]12Cc1cc(C(=O)[O-])cc(C#N)c1O2.[Na+]

Standard InChI:  InChI=1S/C18H21NO4.Na/c1-10-4-5-14(20)17(2,3)18(10)8-12-6-11(16(21)22)7-13(9-19)15(12)23-18;/h6-7,10,14,20H,4-5,8H2,1-3H3,(H,21,22);/q;+1/p-1/t10-,14+,18+;/m0./s1

Standard InChI Key:  FWMLMCCWANGMTM-UBNBEPBNSA-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: 315.37

Molecular Weight (Monoisotopic): 315.1471

AlogP: 2.75

#Rotatable Bonds: 1

Polar Surface Area: 90.55

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.16

CX Basic pKa:

CX LogP: 2.97

CX LogD: -0.09

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: 1.50

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