ID: ALA338614

Max Phase: Preclinical

Molecular Formula: C43H64N4O10

Molecular Weight: 797.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccnc4ccccc34)C(=O)O[C@]12C

Standard InChI:  InChI=1S/C43H64N4O10/c1-12-33-43(8)37(47(41(52)57-43)45-20-15-16-29-19-21-44-31-18-14-13-17-30(29)31)26(4)34(48)24(2)23-42(7,53-11)38(27(5)35(49)28(6)39(51)55-33)56-40-36(50)32(46(9)10)22-25(3)54-40/h13-14,17-19,21,24-28,32-33,36-38,40,45,50H,12,15-16,20,22-23H2,1-11H3/t24-,25-,26+,27+,28-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1

Standard InChI Key:  NEXGHZNDZNYBRI-NMKVRTCCSA-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: 797.00

Molecular Weight (Monoisotopic): 796.4622

AlogP: 4.88

#Rotatable Bonds: 10

Polar Surface Area: 166.06

Molecular Species: BASE

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.93

CX Basic pKa: 8.95

CX LogP: 6.17

CX LogD: 5.91

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.19

Np Likeness Score: 0.95

References

1. Agouridas C, Denis A, Auger JM, Benedetti Y, Bonnefoy A, Bretin F, Chantot JF, Dussarat A, Fromentin C, D'Ambrières SG, Lachaud S, Laurin P, Le Martret O, Loyau V, Tessot N..  (1998)  Synthesis and antibacterial activity of ketolides (6-O-methyl-3-oxoerythromycin derivatives): a new class of antibacterials highly potent against macrolide-resistant and -susceptible respiratory pathogens.,  41  (21): [PMID:9767644] [10.1021/jm980240d]

Source

Source(1):

• Scientific Literature