ID: ALA1213397

Max Phase: Preclinical

Molecular Formula: C8H12N2O4

Molecular Weight: 200.19

Molecule Type: Small molecule

Representations

Synonyms (1): Mannoimidazole
Synonyms from Alternative Forms(1):

Canonical SMILES:  OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21

Standard InChI:  InChI=1S/C8H12N2O4/c11-3-4-5(12)6(13)7(14)8-9-1-2-10(4)8/h1-2,4-7,11-14H,3H2/t4-,5-,6+,7+/m1/s1

Standard InChI Key:  RZRDQZQPTISYKY-JWXFUTCRSA-N

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: 200.19

Molecular Weight (Monoisotopic): 200.0797

AlogP: -1.81

#Rotatable Bonds: 1

Polar Surface Area: 98.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.30

CX Basic pKa: 5.23

CX LogP: -2.47

CX LogD: -2.47

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.43

Np Likeness Score: 0.79

References

1. Tailford LE, Offen WA, Smith NL, Dumon C, Morland C, Gratien J, Heck MP, Stick RV, Blériot Y, Vasella A, Gilbert HJ, Davies GJ..  (2008)  Structural and biochemical evidence for a boat-like transition state in beta-mannosidases.,  4  (5): [PMID:18408714] [10.1038/nchembio.81]

2. Zhu Y, Suits MD, Thompson AJ, Chavan S, Dinev Z, Dumon C, Smith N, Moremen KW, Xiang Y, Siriwardena A, Williams SJ, Gilbert HJ, Davies GJ..  (2010)  Mechanistic insights into a Ca2+-dependent family of alpha-mannosidases in a human gut symbiont.,  6  (2): [PMID:20081828] [10.1038/nchembio.278]

Source

Source(1):

• Scientific Literature