ID: ALA437913

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](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C

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

Standard InChI Key:  HGFGVSSNJAGVSB-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