brasilidine A

ID: ALA464743

Chembl Id: CHEMBL464743

PubChem CID: 10220556

Max Phase: Preclinical

Molecular Formula: C17H16N2

Molecular Weight: 248.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)/C=C/C(C#N)=C/c1cn(C)c2ccccc12

Standard InChI:  InChI=1S/C17H16N2/c1-13(2)8-9-14(11-18)10-15-12-19(3)17-7-5-4-6-16(15)17/h4-10,12H,1H2,2-3H3/b9-8+,14-10-

Standard InChI Key:  ULSUVNSFRAUVIX-RBDUQRJVSA-N

Alternative Forms

1. Parent:

   

   ALA464743

   BRASILIDINE A

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: 248.33

Molecular Weight (Monoisotopic): 248.1313

AlogP: 4.22

#Rotatable Bonds: 3

Polar Surface Area: 28.72

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: 0.27

References

1. Kobayashi J, Tsuda M, Nemoto A, Tanaka Y, Yazawa K, Mikami Y..  (1997)  Brasilidine A, a new cytotoxic isonitrile-containing indole alkaloid from the actinomycete Nocardia brasiliensis.,  60  (7): [PMID:9249977] [10.1021/np970132e]

Source

Source(1):

• Scientific Literature