ID: ALA513797

Max Phase: Preclinical

Molecular Formula: C7H13NO4

Molecular Weight: 175.18

Molecule Type: Small molecule

Representations

Synonyms (1): (-)-Calystegine B2
Synonyms from Alternative Forms(1):

Canonical SMILES:  O[C@H]1[C@H](O)[C@H](O)[C@@]2(O)CC[C@@H]1N2

Standard InChI:  InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6-,7-/m0/s1

Standard InChI Key:  FXFBVZOJVHCEDO-REQIZBSHSA-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: 175.18

Molecular Weight (Monoisotopic): 175.0845

AlogP: -2.48

#Rotatable Bonds: 0

Polar Surface Area: 92.95

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.13

CX Basic pKa: 8.57

CX LogP: -2.15

CX LogD: -3.35

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.28

Np Likeness Score: 2.80

References

1. Goldmann A, Message B, Tepfer D, Molyneux RJ, Duclos O, Boyer FD, Pan YT, Elbein AD..  (1996)  Biological activities of the nortropane alkaloid, calystegine B2, and analogs: structure-function relationships.,  59  (12): [PMID:8988598] [10.1021/np960409v]

Source

Source(1):

• Scientific Literature