ID: ALA1778056

Max Phase: Preclinical

Molecular Formula: C39H72N2O14

Molecular Weight: 793.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(=O)NC)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O

Standard InChI:  InChI=1S/C39H72N2O14/c1-14-26-39(10,49)32(45)21(4)29(43)19(2)16-37(8,48)34(55-36-30(44)25(15-20(3)51-36)41(12)18-27(42)40-11)22(5)31(23(6)35(47)53-26)54-28-17-38(9,50-13)33(46)24(7)52-28/h19-26,28-34,36,43-46,48-49H,14-18H2,1-13H3,(H,40,42)/t19-,20-,21+,22+,23-,24+,25+,26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1

Standard InChI Key:  DJJVZZWADLZGBY-DDFPVJQSSA-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: 793.00

Molecular Weight (Monoisotopic): 792.4984

AlogP: 0.69

#Rotatable Bonds: 9

Polar Surface Area: 226.17

Molecular Species: NEUTRAL

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.45

CX Basic pKa: 7.57

CX LogP: 0.81

CX LogD: 0.42

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.16

Np Likeness Score: 1.42

References

1. Liu Y, Carreras CW, Claypool M, Myles DC, Shaw SJ..  (2011)  The role of the 4''-hydroxyl on motilin agonist potency in the 9-dihydroerythromycin series.,  21  (12): [PMID:21570844] [10.1016/j.bmcl.2011.04.078]

Source

Source(1):

• Scientific Literature