ID: ALA2376783

Max Phase: Preclinical

Molecular Formula: C38H59NO8

Molecular Weight: 657.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCCNC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C38H59NO8/c1-23-12-17-38(32(43)39-20-21-45-24(2)40)19-18-35(7)27(31(38)37(23,9)44)10-11-29-33(5)15-14-30(47-26(4)42)34(6,22-46-25(3)41)28(33)13-16-36(29,35)8/h10,23,28-31,44H,11-22H2,1-9H3,(H,39,43)/t23-,28-,29-,30+,31-,33+,34+,35-,36-,37-,38+/m1/s1

Standard InChI Key:  HCJTVWOGMYPOQG-SKFMZIGGSA-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: 657.89

Molecular Weight (Monoisotopic): 657.4241

AlogP: 5.91

#Rotatable Bonds: 7

Polar Surface Area: 128.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.77

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.15

Np Likeness Score: 2.37

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