ID: ALA1778051

Max Phase: Preclinical

Molecular Formula: C41H76N2O13

Molecular Weight: 805.06

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[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(N)=O)[C@H](C)[C@@H](O)[C@]1(C)O

Standard InChI:  InChI=1S/C41H76N2O13/c1-15-29-41(12,49)35(46)25(7)33(51-20-30(42)44)22(4)17-40(11,48)36(56-38-32(45)28(16-23(5)53-38)43(13)21(2)3)26(8)34(27(9)37(47)54-29)55-31-19-39(10,50-14)18-24(6)52-31/h21-29,31-36,38,45-46,48-49H,15-20H2,1-14H3,(H2,42,44)/t22-,23-,24+,25+,26+,27-,28+,29-,31+,32-,33+,34+,35-,36-,38+,39+,40-,41-/m1/s1

Standard InChI Key:  FOIHDNSUOTZQEC-YGKSXJSJSA-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: 805.06

Molecular Weight (Monoisotopic): 804.5347

AlogP: 2.89

#Rotatable Bonds: 11

Polar Surface Area: 208.93

Molecular Species: BASE

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.58

CX Basic pKa: 9.63

CX LogP: 2.70

CX LogD: 0.48

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.19

Np Likeness Score: 1.31

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