ID: ALA2376787

Max Phase: Preclinical

Molecular Formula: C40H57NO6

Molecular Weight: 647.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5[C@](C(=O)Nc6ccccc6)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C40H57NO6/c1-25-16-21-40(34(44)41-28-12-10-9-11-13-28)23-22-37(6)29(33(40)39(25,8)45)14-15-31-35(4)19-18-32(47-27(3)43)36(5,24-46-26(2)42)30(35)17-20-38(31,37)7/h9-14,25,30-33,45H,15-24H2,1-8H3,(H,41,44)/t25-,30-,31-,32+,33-,35+,36+,37-,38-,39-,40+/m1/s1

Standard InChI Key:  FFCUWVBNQVNWEH-ZRNZGODZSA-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: 647.90

Molecular Weight (Monoisotopic): 647.4186

AlogP: 7.87

#Rotatable Bonds: 5

Polar Surface Area: 101.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.75

CX Basic pKa:

CX LogP: 6.38

CX LogD: 6.38

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.25

Np Likeness Score: 2.28

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