ID: ALA386856

Max Phase: Preclinical

Molecular Formula: C17H20BrNaO4

Molecular Weight: 369.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H21BrO4.Na/c1-9-4-5-13(19)16(2,3)17(9)8-11-6-10(15(20)21)7-12(18)14(11)22-17;/h6-7,9,13,19H,4-5,8H2,1-3H3,(H,20,21);/q;+1/p-1/t9-,13+,17+;/m0./s1

Standard InChI Key:  ZJPFWUFECNIOCY-GWWJNUJNSA-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: 369.25

Molecular Weight (Monoisotopic): 368.0623

AlogP: 3.64

#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: 4.21

CX Basic pKa:

CX LogP: 3.88

CX LogD: 0.85

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: 1.90

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