ID: ALA5290176

Max Phase: Preclinical

Molecular Formula: C21H27NO5

Molecular Weight: 373.45

Representations

Canonical SMILES:  C[C@H]1c2c([C@@]3(C)CCCC(C)(C)C3)ccc(C(=O)O)c2C(=O)N1CC(=O)O

Standard InChI:  InChI=1S/C21H27NO5/c1-12-16-14(21(4)9-5-8-20(2,3)11-21)7-6-13(19(26)27)17(16)18(25)22(12)10-15(23)24/h6-7,12H,5,8-11H2,1-4H3,(H,23,24)(H,26,27)/t12-,21-/m0/s1

Standard InChI Key:  GSUIBTCHWHWBNN-QKVFXAPYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 373.45

Molecular Weight (Monoisotopic): 373.1889

AlogP: 3.84

#Rotatable Bonds: 4

Polar Surface Area: 94.91

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.20

CX Basic pKa:

CX LogP: 3.58

CX LogD: -2.98

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.84

Np Likeness Score: 0.91

References

1. Sala S, James PJC, Nealon GL, Fromont J, Gomez O, Vuong D, Lacey E, Flematti GR..  (2023)  Dendrillic Acids A and B: Nitrogenous, Rearranged Spongian Nor-Diterpenes from a Dendrilla sp. Marine Sponge.,  86  (3): [PMID:36926864] [10.1021/acs.jnatprod.2c01087]

Source

Source(1):

• Scientific Literature