fumiquinazoline S

ID: ALA3577056

Chembl Id: CHEMBL3577056

PubChem CID: 122177434

Max Phase: Preclinical

Molecular Formula: C26H27N5O4

Molecular Weight: 473.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21

Standard InChI:  InChI=1S/C26H27N5O4/c1-13(2)20-24(34)31-18-11-7-5-9-16(18)26(35,25(31)29-20)12-19-22(32)27-14(3)21-28-17-10-6-4-8-15(17)23(33)30(19)21/h4-11,13-14,19-20,25,29,35H,12H2,1-3H3,(H,27,32)/t14-,19+,20-,25+,26+/m0/s1

Standard InChI Key:  JNCNRIDYWQJICU-IACIIXEISA-N

Alternative Forms

1. Parent:

   

   ALA3577056

   ---

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: 473.53

Molecular Weight (Monoisotopic): 473.2063

AlogP: 1.71

#Rotatable Bonds: 3

Polar Surface Area: 116.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.30

CX Basic pKa: 5.47

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: 1.18

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