Fumiquinazoline F

ID: ALA2229117

Chembl Id: CHEMBL2229117

Cas Number: 169626-35-1

PubChem CID: 10089772

Max Phase: Preclinical

Molecular Formula: C21H18N4O2

Molecular Weight: 358.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O

Standard InChI:  InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/t12-,18+/m0/s1

Standard InChI Key:  SUVZUTHVKIBYOH-KPZWWZAWSA-N

Alternative Forms

1. Parent:

   

   ALA2229117

   FUMIQUINAZOLINE F

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: 358.40

Molecular Weight (Monoisotopic): 358.1430

AlogP: 2.85

#Rotatable Bonds: 2

Polar Surface Area: 79.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.49

CX Basic pKa: 5.27

CX LogP: 2.49

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: 0.38

References

1. Li XJ, Zhang Q, Zhang AL, Gao JM..  (2012)  Metabolites from Aspergillus fumigatus, an endophytic fungus associated with Melia azedarach, and their antifungal, antifeedant, and toxic activities.,  60  (13): [PMID:22409377] [10.1021/jf300146n]

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]

3. Almeida MC, Resende DISP, da Costa PM, Pinto MMM, Sousa E..  (2021)  Tryptophan derived natural marine alkaloids and synthetic derivatives as promising antimicrobial agents.,  209  [PMID:33153766] [10.1016/j.ejmech.2020.112945]

Source

Source(1):

• Scientific Literature