ID: ALA287796

Max Phase: Preclinical

Molecular Formula: C51H75NO14

Molecular Weight: 926.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(-c3ccccc3)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC

Standard InChI:  InChI=1S/C51H75NO14/c1-11-41-37(28-62-51-49(60-10)48(59-9)45(57)33(6)64-51)25-29(2)17-22-39(53)30(3)26-36(23-24-61-38-20-18-35(19-21-38)34-15-13-12-14-16-34)47(31(4)40(54)27-42(55)65-41)66-50-46(58)43(52(7)8)44(56)32(5)63-50/h12-22,25,30-33,36-37,40-41,43-51,54,56-58H,11,23-24,26-28H2,1-10H3/b22-17+,29-25+/t30-,31+,32-,33-,36+,37-,40-,41-,43+,44-,45-,46-,47-,48-,49-,50+,51-/m1/s1

Standard InChI Key:  KVLMFFYXICQREI-KEIFWEBJSA-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: 926.15

Molecular Weight (Monoisotopic): 925.5188

AlogP: 5.11

#Rotatable Bonds: 14

Polar Surface Area: 192.14

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.54

CX Basic pKa: 7.94

CX LogP: 5.88

CX LogD: 5.23

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.18

Np Likeness Score: 1.24

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