isochaetominine C

ID: ALA3577059

Chembl Id: CHEMBL3577059

PubChem CID: 122177437

Max Phase: Preclinical

Molecular Formula: C24H22N4O4

Molecular Weight: 430.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H22N4O4/c1-13(2)19-22(31)27-17-10-6-4-8-15(17)24(32)11-18(21(30)28(19)23(24)27)26-12-25-16-9-5-3-7-14(16)20(26)29/h3-10,12-13,18-19,23,32H,11H2,1-2H3/t18-,19+,23+,24-/m1/s1

Standard InChI Key:  NBKVRNRJWWLJKF-RJADORODSA-N

Alternative Forms

1. Parent:

   

   ALA3577059

   ---

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: 430.46

Molecular Weight (Monoisotopic): 430.1641

AlogP: 1.77

#Rotatable Bonds: 2

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: 1.60

CX LogD: 1.60

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.67

Np Likeness Score: 0.62

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