ID: ALA2385861

Max Phase: Preclinical

Molecular Formula: C26H22N2O5

Molecular Weight: 442.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)c(C)c2c1[C@@H](c1ccc3n1C(=O)c1c-3[nH]c3ccccc3c1=O)O[C@@H](C)C2

Standard InChI:  InChI=1S/C26H22N2O5/c1-12-10-15-13(2)19(29)11-20(32-3)21(15)25(33-12)18-9-8-17-23-22(26(31)28(17)18)24(30)14-6-4-5-7-16(14)27-23/h4-9,11-12,25,29H,10H2,1-3H3,(H,27,30)/t12-,25+/m0/s1

Standard InChI Key:  YMMHCLHJARLKFK-UOXLDJKESA-N

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

Properties

Molecular Weight: 442.47

Molecular Weight (Monoisotopic): 442.1529

AlogP: 4.07

#Rotatable Bonds: 2

Polar Surface Area: 93.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.48

CX Basic pKa:

CX LogP: 3.47

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: 1.17

References

1. El-Neketi M, Ebrahim W, Lin W, Gedara S, Badria F, Saad HE, Lai D, Proksch P..  (2013)  Alkaloids and polyketides from Penicillium citrinum, an endophyte isolated from the Moroccan plant Ceratonia siliqua.,  76  (6): [PMID:23713692] [10.1021/np4001366]

Source

Source(1):

• Scientific Literature