ID: ALA44473

Max Phase: Preclinical

Molecular Formula: C39H67NO13

Molecular Weight: 757.96

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C39H67NO13/c1-12-25-17-21(4)27(41)15-14-20(3)16-26(19-49-39-37(48-11)36(47-10)33(45)24(7)51-39)29(13-2)52-30(43)18-28(42)22(5)35(25)53-38-34(46)31(40(8)9)32(44)23(6)50-38/h14-16,21-26,28-29,31-39,42,44-46H,12-13,17-19H2,1-11H3/b15-14+,20-16+/t21-,22+,23-,24-,25+,26-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38+,39-/m1/s1

Standard InChI Key:  IZWKAYZMSMUSJX-YMQVAQLYSA-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: 757.96

Molecular Weight (Monoisotopic): 757.4612

AlogP: 2.38

#Rotatable Bonds: 10

Polar Surface Area: 182.91

Molecular Species: NEUTRAL

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.54

CX Basic pKa: 7.94

CX LogP: 3.34

CX LogD: 2.69

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.24

Np Likeness Score: 1.70

References

1. Kirst HA, Toth JE, Debono M, Willard KE, Truedell BA, Ott JL, Counter FT, Felty-Duckworth AM, Pekarek RS..  (1988)  Synthesis and evaluation of tylosin-related macrolides modified at the aldehyde function: a new series of orally effective antibiotics.,  31  (8): [PMID:3398001] [10.1021/jm00403a025]

Source

Source(1):

• Scientific Literature