ID: ALA46848

Max Phase: Preclinical

Molecular Formula: C31H53NO10

Molecular Weight: 599.76

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](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO

Standard InChI:  InChI=1S/C31H53NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,13,18-22,24-25,27-31,33-34,36,38-39H,8,11-12,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1

Standard InChI Key:  ASYTUEHNRQJLRY-VKRLOHBMSA-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: 599.76

Molecular Weight (Monoisotopic): 599.3669

AlogP: 1.20

#Rotatable Bonds: 7

Polar Surface Area: 166.22

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.67

CX Basic pKa: 7.94

CX LogP: 1.34

CX LogD: 0.69

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: 2.04

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