ID: ALA2376781

Max Phase: Preclinical

Molecular Formula: C33H55NO5

Molecular Weight: 545.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CC[C@]2(C(=O)NCCCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O

Standard InChI:  InChI=1S/C33H55NO5/c1-21-10-15-33(27(38)34-18-7-19-35)17-16-30(4)22(26(33)32(21,6)39)8-9-24-28(2)13-12-25(37)29(3,20-36)23(28)11-14-31(24,30)5/h8,21,23-26,35-37,39H,7,9-20H2,1-6H3,(H,34,38)/t21-,23-,24-,25+,26-,28+,29+,30-,31-,32-,33+/m1/s1

Standard InChI Key:  YXIUPSOHUUDYHT-DPJZWUGESA-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: 5

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: 1.03

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: 2.57

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