ID: ALA410413

Max Phase: Preclinical

Molecular Formula: C82H135N15O25S

Molecular Weight: 1763.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCC)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C82H135N15O25S/c1-7-9-11-13-15-17-19-21-23-25-27-30-64(102)86-47-60(89-65(103)31-28-26-24-22-20-18-16-14-12-10-8-2)73(112)85-43-29-32-66(104)88-58(46-69(109)110)78(117)93-57(44-52-33-35-53(99)36-34-52)77(116)91-56(39-42-68(107)108)76(115)96-70(49(3)4)80(119)92-55(38-41-67(105)106)75(114)90-54(37-40-62(83)100)74(113)87-50(5)72(111)95-61(48-123)79(118)97-71(51(6)98)81(120)94-59(82(121)122)45-63(84)101/h33-36,49-51,54-61,70-71,98-99,123H,7-32,37-48H2,1-6H3,(H2,83,100)(H2,84,101)(H,85,112)(H,86,102)(H,87,113)(H,88,104)(H,89,103)(H,90,114)(H,91,116)(H,92,119)(H,93,117)(H,94,120)(H,95,111)(H,96,115)(H,97,118)(H,105,106)(H,107,108)(H,109,110)(H,121,122)/t50-,51+,54-,55-,56-,57-,58-,59-,60?,61-,70-,71-/m0/s1

Standard InChI Key:  ZIDDQSKHMBJCGU-LCNOQGBISA-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: 1763.13

Molecular Weight (Monoisotopic): 1761.9474

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Konkar S, Gupta S, Sampson NS..  (2004)  Fertilin beta peptidic liposomes inhibit fertilization by steric blockage.,  14  (6): [PMID:15006366] [10.1016/j.bmcl.2003.09.097]

Source

Source(1):

• Scientific Literature