ID: ALA267367

Max Phase: Preclinical

Molecular Formula: C52H75NO15

Molecular Weight: 954.16

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(C(=O)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/C52H75NO15/c1-11-41-37(28-64-52-50(62-10)49(61-9)45(58)33(6)66-52)25-29(2)17-22-39(54)30(3)26-36(23-24-63-38-20-18-35(19-21-38)46(59)34-15-13-12-14-16-34)48(31(4)40(55)27-42(56)67-41)68-51-47(60)43(53(7)8)44(57)32(5)65-51/h12-22,25,30-33,36-37,40-41,43-45,47-52,55,57-58,60H,11,23-24,26-28H2,1-10H3/b22-17+,29-25+/t30-,31+,32-,33-,36+,37-,40-,41-,43+,44-,45-,47-,48-,49-,50-,51+,52-/m1/s1

Standard InChI Key:  CKPUCCJVTDZOTQ-CBLAECCRSA-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: 954.16

Molecular Weight (Monoisotopic): 953.5137

AlogP: 4.67

#Rotatable Bonds: 15

Polar Surface Area: 209.21

Molecular Species: NEUTRAL

HBA: 16

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.54

CX Basic pKa: 7.94

CX LogP: 5.69

CX LogD: 5.05

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.14

Np Likeness Score: 1.18

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