ID: ALA2376775

Max Phase: Preclinical

Molecular Formula: C36H57NO7

Molecular Weight: 615.85

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

Standard InChI:  InChI=1S/C36H57NO7/c1-22-11-16-36(30(41)37-19-20-38)18-17-33(6)25(29(36)35(22,8)42)9-10-27-31(4)14-13-28(44-24(3)40)32(5,21-43-23(2)39)26(31)12-15-34(27,33)7/h9,22,26-29,38,42H,10-21H2,1-8H3,(H,37,41)/t22-,26-,27-,28+,29-,31+,32+,33-,34-,35-,36+/m1/s1

Standard InChI Key:  DUOFHGZPMNUEDF-NJRHUSTMSA-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: 615.85

Molecular Weight (Monoisotopic): 615.4135

AlogP: 5.34

#Rotatable Bonds: 6

Polar Surface Area: 122.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.77

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: 2.62

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