ID: ALA3358326

Max Phase: Preclinical

Molecular Formula: C28H44NO4+

Molecular Weight: 458.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)OCC(O)C[N+](C)(C)CC3CO3)CCC[C@]21C

Standard InChI:  InChI=1S/C28H44NO4/c1-19(2)20-8-10-24-21(14-20)9-11-25-27(24,3)12-7-13-28(25,4)26(31)33-17-22(30)15-29(5,6)16-23-18-32-23/h8,10,14,19,22-23,25,30H,7,9,11-13,15-18H2,1-6H3/q+1/t22?,23?,25-,27-,28-/m1/s1

Standard InChI Key:  DRSIARPQBQOMIB-FMMIJXDPSA-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: 458.66

Molecular Weight (Monoisotopic): 458.3265

AlogP: 4.20

#Rotatable Bonds: 8

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.68

CX Basic pKa:

CX LogP: 0.96

CX LogD: 0.96

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: 1.59

References

1. Wang H, Nguyen TT, Li S, Liang T, Zhang Y, Li J..  (2015)  Quantitative structure-activity relationship of antifungal activity of rosin derivatives.,  25  (2): [PMID:25466709] [10.1016/j.bmcl.2014.11.034]

Source

Source(1):

• Scientific Literature