ID: ALA518881

Max Phase: Preclinical

Molecular Formula: C20H28O5

Molecular Weight: 348.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C/C=C/C(O)=C1\C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@H]2OCCCC

Standard InChI:  InChI=1S/C20H28O5/c1-5-7-9-10-14(21)16-13-12-15(25-11-8-6-2)19(3,17(16)22)18(23)20(13,4)24/h5,7,9-10,13,15,21,24H,6,8,11-12H2,1-4H3/b7-5+,10-9+,16-14+/t13-,15-,19+,20-/m0/s1

Standard InChI Key:  SSIULBZZANASKU-JMHWJZGWSA-N

Molecule Features

Natural Product: No

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: 348.44

Molecular Weight (Monoisotopic): 348.1937

AlogP: 3.05

#Rotatable Bonds: 6

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.45

CX Basic pKa:

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.25

Np Likeness Score: 2.22

References

1. Maskey RP, Grün-Wollny I, Laatsch H..  (2005)  Sorbicillin analogues and related dimeric compounds from Penicillium notatum.,  68  (6): [PMID:15974609] [10.1021/np040137t]

Source

Source(1):

• Scientific Literature