ID: ALA2376784

Max Phase: Preclinical

Molecular Formula: C39H61NO8

Molecular Weight: 671.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCC(C)NC(=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/C39H61NO8/c1-23-13-18-39(33(44)40-24(2)21-46-25(3)41)20-19-36(8)28(32(39)38(23,10)45)11-12-30-34(6)16-15-31(48-27(5)43)35(7,22-47-26(4)42)29(34)14-17-37(30,36)9/h11,23-24,29-32,45H,12-22H2,1-10H3,(H,40,44)/t23-,24?,29-,30-,31+,32-,34+,35+,36-,37-,38-,39+/m1/s1

Standard InChI Key:  ZZYDLJDQKGXRCU-CWIWTDBESA-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: 671.92

Molecular Weight (Monoisotopic): 671.4397

AlogP: 6.30

#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: 1.06

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.18

Np Likeness Score: 2.47

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