ID: ALA427925

Max Phase: Preclinical

Molecular Formula: C45H68N2O13S

Molecular Weight: 877.11

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)CC[C@@H](C/C=C2\Nc3ccccc3S2)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/C45H68N2O13S/c1-10-33-29(23-56-45-43(55-9)42(54-8)40(52)27(5)58-45)21-24(2)15-18-31(48)28(17-20-36-46-30-13-11-12-14-35(30)61-36)16-19-34(25(3)32(49)22-37(50)59-33)60-44-41(53)38(47(6)7)39(51)26(4)57-44/h11-15,18,20-21,25-29,32-34,38-46,49,51-53H,10,16-17,19,22-23H2,1-9H3/b18-15+,24-21+,36-20+/t25-,26+,27+,28-,29+,32+,33+,34-,38-,39+,40+,41+,42+,43+,44-,45+/m0/s1

Standard InChI Key:  QLFMQATVCCPOOF-LIGWGLKSSA-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: 877.11

Molecular Weight (Monoisotopic): 876.4442

AlogP: 4.18

#Rotatable Bonds: 11

Polar Surface Area: 194.94

Molecular Species: NEUTRAL

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.54

CX Basic pKa: 7.94

CX LogP: 4.54

CX LogD: 3.89

Aromatic Rings: 1

Heavy Atoms: 61

QED Weighted: 0.20

Np Likeness Score: 1.40

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