ID: ALA511823

Max Phase: Preclinical

Molecular Formula: C8H17NO5

Molecular Weight: 207.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(O)[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C8H17NO5/c1-3(11)6(12)5-8(14)7(13)4(2-10)9-5/h3-14H,2H2,1H3/t3?,4-,5-,6-,7-,8-/m1/s1

Standard InChI Key:  ZMTBYYBYWVFJCL-QUKDXFEHSA-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: 207.23

Molecular Weight (Monoisotopic): 207.1107

AlogP: -3.22

#Rotatable Bonds: 3

Polar Surface Area: 113.18

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.01

CX Basic pKa: 8.62

CX LogP: -3.10

CX LogD: -4.34

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.29

Np Likeness Score: 2.60

References

1. Asano N, Ikeda K, Kasahara M, Arai Y, Kizu H..  (2004)  Glycosidase-inhibiting pyrrolidines and pyrrolizidines with a long side chain in Scilla peruviana.,  67  (5): [PMID:15165148] [10.1021/np0499721]

Source

Source(1):

• Scientific Literature