ID: ALA2376772

Max Phase: Preclinical

Molecular Formula: C36H53NO4

Molecular Weight: 563.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CC[C@]2(C(=O)Nc3ccccc3)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/C36H53NO4/c1-23-14-19-36(30(40)37-24-10-8-7-9-11-24)21-20-33(4)25(29(36)35(23,6)41)12-13-27-31(2)17-16-28(39)32(3,22-38)26(31)15-18-34(27,33)5/h7-12,23,26-29,38-39,41H,13-22H2,1-6H3,(H,37,40)/t23-,26-,27-,28+,29-,31+,32+,33-,34-,35-,36+/m1/s1

Standard InChI Key:  IDHZBMRCGJNDQT-DRLOYABDSA-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: 563.82

Molecular Weight (Monoisotopic): 563.3975

AlogP: 6.73

#Rotatable Bonds: 3

Polar Surface Area: 89.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.68

CX Basic pKa:

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: 2.26

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