ID: ALA2376782

Max Phase: Preclinical

Molecular Formula: C37H55NO5

Molecular Weight: 593.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CC[C@]2(C(=O)Nc3ccccc3CO)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/C37H55NO5/c1-23-13-18-37(31(42)38-26-10-8-7-9-24(26)21-39)20-19-34(4)25(30(37)36(23,6)43)11-12-28-32(2)16-15-29(41)33(3,22-40)27(32)14-17-35(28,34)5/h7-11,23,27-30,39-41,43H,12-22H2,1-6H3,(H,38,42)/t23-,27-,28-,29+,30-,32+,33+,34-,35-,36-,37+/m1/s1

Standard InChI Key:  LAURCRWPBMWZFL-KLNSBFKGSA-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: 593.85

Molecular Weight (Monoisotopic): 593.4080

AlogP: 6.22

#Rotatable Bonds: 4

Polar Surface Area: 110.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.22

CX Basic pKa:

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: 2.18

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