Fumiquinazoline L

ID: ALA2333583

Chembl Id: CHEMBL2333583

PubChem CID: 71665602

Max Phase: Preclinical

Molecular Formula: C26H25N5O4

Molecular Weight: 471.52

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Fumiquinazoline L | CHEMBL2333583

Canonical SMILES:  CC(C)[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]21C[C@@H]2C(=O)N[C@](C)(O1)c1nc3ccccc3c(=O)n12

Standard InChI:  InChI=1S/C26H25N5O4/c1-13(2)19-22(34)30-17-11-7-5-9-15(17)26(24(30)28-19)12-18-20(32)29-25(3,35-26)23-27-16-10-6-4-8-14(16)21(33)31(18)23/h4-11,13,18-19,24,28H,12H2,1-3H3,(H,29,32)/t18-,19+,24-,25-,26-/m1/s1

Standard InChI Key:  SKGHZLVCSNWVQR-BPHHYWDRSA-N

Alternative Forms

1. Parent:

   

   ALA2333583

   FUMIQUINAZOLINE L

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: 471.52

Molecular Weight (Monoisotopic): 471.1907

AlogP: 1.86

#Rotatable Bonds: 1

Polar Surface Area: 105.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.93

CX Basic pKa: 4.48

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: 1.41

References

1. Shao CL, Xu RF, Wei MY, She ZG, Wang CY..  (2013)  Structure and absolute configuration of fumiquinazoline L, an alkaloid from a gorgonian-derived Scopulariopsis sp. fungus.,  76  (4): [PMID:23586849] [10.1021/np4002042]

2. 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