ID: ALA362947

Max Phase: Preclinical

Molecular Formula: C36H48N2O12

Molecular Weight: 700.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC(=O)O[C@@H]1C(=O)C(C)=C2[C@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC(=O)Nc1ccc(C)c(N)c1)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O

Standard InChI:  InChI=1S/C36H48N2O12/c1-7-8-9-10-11-12-26(41)48-31-29-28(20(3)30(31)43)32-36(46,35(6,45)33(44)49-32)24(18-34(29,5)50-21(4)39)47-27(42)16-15-25(40)38-22-14-13-19(2)23(37)17-22/h13-14,17,24,29,31-32,45-46H,7-12,15-16,18,37H2,1-6H3,(H,38,40)/t24-,29+,31-,32-,34-,35+,36+/m0/s1

Standard InChI Key:  AGWJWNMVPPVBRM-QTQTUUICSA-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: 700.78

Molecular Weight (Monoisotopic): 700.3207

AlogP: 3.13

#Rotatable Bonds: 13

Polar Surface Area: 217.85

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 3.66

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: 1.14

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