ID: ALA190620

Max Phase: Preclinical

Molecular Formula: C45H74N2O14

Molecular Weight: 867.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCCCCCCCCNC(=O)[C@@H](N)CO)[C@@]1(O)[C@H]2O[C@H](O)[C@@]1(C)O

Standard InChI:  InChI=1S/C45H74N2O14/c1-8-10-11-17-20-24-34(51)58-38-36-35(29(4)37(38)59-41(53)28(3)9-2)39-45(56,44(7,55)42(54)60-39)32(26-43(36,6)61-30(5)49)57-33(50)23-21-18-15-13-12-14-16-19-22-25-47-40(52)31(46)27-48/h9,31-32,36-39,42,48,54-56H,8,10-27,46H2,1-7H3,(H,47,52)/b28-9-/t31-,32-,36+,37-,38-,39-,42-,43-,44+,45+/m0/s1

Standard InChI Key:  VCSCDWJXQXRLJH-KUEUBZIDSA-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: 867.09

Molecular Weight (Monoisotopic): 866.5140

AlogP: 4.26

#Rotatable Bonds: 25

Polar Surface Area: 250.47

Molecular Species: NEUTRAL

HBA: 15

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.00

CX Basic pKa: 7.85

CX LogP: 4.47

CX LogD: 3.89

Aromatic Rings: 0

Heavy Atoms: 61

QED Weighted: 0.02

Np Likeness Score: 1.66

References

1. Singh P, Mhaka AM, Christensen SB, Gray JJ, Denmeade SR, Isaacs JT..  (2005)  Applying linear interaction energy method for rational design of noncompetitive allosteric inhibitors of the sarco- and endoplasmic reticulum calcium-ATPase.,  48  (8): [PMID:15828839] [10.1021/jm049319a]

Source

Source(1):

• Scientific Literature