ID: ALA2376771

Max Phase: Preclinical

Molecular Formula: C41H59NO6

Molecular Weight: 661.92

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)NCc6ccccc6)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C41H59NO6/c1-26-16-21-41(35(45)42-24-29-12-10-9-11-13-29)23-22-38(6)30(34(41)40(26,8)46)14-15-32-36(4)19-18-33(48-28(3)44)37(5,25-47-27(2)43)31(36)17-20-39(32,38)7/h9-14,26,31-34,46H,15-25H2,1-8H3,(H,42,45)/t26-,31-,32-,33+,34-,36+,37+,38-,39-,40-,41+/m1/s1

Standard InChI Key:  PBOFQLIPFAWPNQ-CDIUFPSMSA-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: 661.92

Molecular Weight (Monoisotopic): 661.4342

AlogP: 7.55

#Rotatable Bonds: 6

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:

CX Basic pKa: 0.68

CX LogP: 6.09

CX LogD: 6.09

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.24

Np Likeness Score: 2.23

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