ID: ALA2376773

Max Phase: Preclinical

Molecular Formula: C37H55NO4

Molecular Weight: 577.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)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/C37H55NO4/c1-24-14-19-37(31(41)38-22-25-10-8-7-9-11-25)21-20-34(4)26(30(37)36(24,6)42)12-13-28-32(2)17-16-29(40)33(3,23-39)27(32)15-18-35(28,34)5/h7-12,24,27-30,39-40,42H,13-23H2,1-6H3,(H,38,41)/t24-,27-,28-,29+,30-,32+,33+,34-,35-,36-,37+/m1/s1

Standard InChI Key:  KMZUYZCCUBDNNA-ZMLUMFANSA-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: 577.85

Molecular Weight (Monoisotopic): 577.4131

AlogP: 6.41

#Rotatable Bonds: 4

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:

CX Basic pKa: 0.68

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: 2.20

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