ID: ALA46996

Max Phase: Preclinical

Molecular Formula: C46H78ClNO16

Molecular Weight: 936.57

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]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCCl)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/C46H78ClNO16/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-47)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(48(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,18,24-30,32-33,35-45,50,52-55H,13,16-17,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1

Standard InChI Key:  MNKCKMPMKZTCAM-VMXQISHHSA-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: 936.57

Molecular Weight (Monoisotopic): 935.5009

AlogP: 2.87

#Rotatable Bonds: 13

Polar Surface Area: 221.60

Molecular Species: NEUTRAL

HBA: 17

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.45

CX Basic pKa: 7.90

CX LogP: 3.71

CX LogD: 3.10

Aromatic Rings: 0

Heavy Atoms: 64

QED Weighted: 0.13

Np Likeness Score: 1.78

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