ID: ALA2376780

Max Phase: Preclinical

Molecular Formula: C33H55NO5

Molecular Weight: 545.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CO)NC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C33H55NO5/c1-20-10-15-33(27(38)34-21(2)18-35)17-16-30(5)22(26(33)32(20,7)39)8-9-24-28(3)13-12-25(37)29(4,19-36)23(28)11-14-31(24,30)6/h8,20-21,23-26,35-37,39H,9-19H2,1-7H3,(H,34,38)/t20-,21?,23-,24-,25+,26-,28+,29+,30-,31-,32-,33+/m1/s1

Standard InChI Key:  SJCHPOBVENHMAH-XRSDGCTASA-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: 545.81

Molecular Weight (Monoisotopic): 545.4080

AlogP: 4.59

#Rotatable Bonds: 4

Polar Surface Area: 110.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.06

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: 2.64

References

1. He YF, Nan ML, Sun JM, Meng ZJ, Li W, Zhang M..  (2013)  Design, synthesis and cytotoxicity of cell death mechanism of rotundic acid derivatives.,  23  (9): [PMID:23558236] [10.1016/j.bmcl.2013.03.005]

Source

Source(1):

• Scientific Literature