ID: ALA4515958

Max Phase: Preclinical

Molecular Formula: C25H35NO2

Molecular Weight: 381.56

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]4/C(=C\C=C\12)C(=O)N[C@@H]4C[C@@]3(C)O

Standard InChI:  InChI=1S/C25H35NO2/c1-15(2)7-6-8-16(3)17-11-12-24(4)13-20-22-18(9-10-19(17)24)23(27)26-21(22)14-25(20,5)28/h6-10,16-17,20-22,28H,11-14H2,1-5H3,(H,26,27)/b8-6-,18-9+,19-10-/t16-,17+,20-,21+,22-,24+,25+/m0/s1

Standard InChI Key:  PJZFGPOCHXWXPJ-FOXFGUCOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 381.56

Molecular Weight (Monoisotopic): 381.2668

AlogP: 4.70

#Rotatable Bonds: 3

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: 2.29

References

1. Cai R, Jiang H, Mo Y, Guo H, Li C, Long Y, Zang Z, She Z..  (2019)  Ophiobolin-Type Sesterterpenoids from the Mangrove Endophytic Fungus Aspergillus sp. ZJ-68.,  82  (8): [PMID:31365251] [10.1021/acs.jnatprod.9b00462]

Source

Source(1):

• Scientific Literature