isochaetominine A

ID: ALA3577057

Chembl Id: CHEMBL3577057

PubChem CID: 122177435

Max Phase: Preclinical

Molecular Formula: C22H18N4O4

Molecular Weight: 402.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@@H](n4cnc5ccccc5c4=O)C(=O)N1[C@H]23

Standard InChI:  InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17+,21+,22+/m0/s1

Standard InChI Key:  GEURDGODABUDHB-ZFSUOAISSA-N

Alternative Forms

1. Parent:

   

   ALA3577057

   ---

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

Calculated Properties

Molecular Weight: 402.41

Molecular Weight (Monoisotopic): 402.1328

AlogP: 1.13

#Rotatable Bonds: 1

Polar Surface Area: 95.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.88

CX Basic pKa: 4.54

CX LogP: 0.71

CX LogD: 0.71

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: 0.57

References

1. Liao L, You M, Chung BK, Oh DC, Oh KB, Shin J..  (2015)  Alkaloidal metabolites from a marine-derived Aspergillus sp. fungus.,  78  (3): [PMID:25581396] [10.1021/np500683u]

Source

Source(1):

• Scientific Literature