4-((1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl)phenyl hydrogen sulfate

ID: ALA1813659

Chembl Id: CHEMBL1813659

PubChem CID: 9821318

Max Phase: Preclinical

Molecular Formula: C19H14N2O5S

Molecular Weight: 382.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [C-]#[N+]C(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OS(=O)(=O)O)cc1)[N+]#[C-]

Standard InChI:  InChI=1S/C19H14N2O5S/c1-20-18(12-14-4-8-16(25-3)9-5-14)19(21-2)13-15-6-10-17(11-7-15)26-27(22,23)24/h4-13H,3H3,(H,22,23,24)/b18-12-,19-13-

Standard InChI Key:  AFDVXUYMZKBPPT-BKHHGCLFSA-N

Alternative Forms

1. Parent:

   

   ALA1813659

   4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dien-1-yl]phenyl hydrogen sulfate

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

Calculated Properties

Molecular Weight: 382.40

Molecular Weight (Monoisotopic): 382.0623

AlogP: 4.10

#Rotatable Bonds: 6

Polar Surface Area: 81.55

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.56

CX Basic pKa: ┄

CX LogP: -1.38

CX LogD: -3.75

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: 0.83

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