ID: ALA1813655

Max Phase: Preclinical

Molecular Formula: C19H18N2O7S

Molecular Weight: 418.43

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  COc1ccc(/C=C(NC=O)/C(=C/c2ccc(OS(=O)(=O)O)cc2)NC=O)cc1

Standard InChI:  InChI=1S/C19H18N2O7S/c1-27-16-6-2-14(3-7-16)10-18(20-12-22)19(21-13-23)11-15-4-8-17(9-5-15)28-29(24,25)26/h2-13H,1H3,(H,20,22)(H,21,23)(H,24,25,26)/b18-10-,19-11-

Standard InChI Key:  RENNWVCPMZUVQU-BJPQZVBLSA-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: 418.43

Molecular Weight (Monoisotopic): 418.0835

AlogP: 1.75

#Rotatable Bonds: 10

Polar Surface Area: 131.03

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.01

CX Basic pKa:

CX LogP: 0.83

CX LogD: -1.55

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.30

Np Likeness Score: 0.39

References

1. Zuck KM, Shipley S, Newman DJ..  (2011)  Induced production of N-formyl alkaloids from Aspergillus fumigatus by co-culture with Streptomyces peucetius.,  74  (7): [PMID:21667925] [10.1021/np200255f]

Source

Source(1):

• Scientific Literature