ID: ALA2372107

Max Phase: Preclinical

Molecular Formula: C58H87N15O25S

Molecular Weight: 1426.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC[C@H](NC(C)=O)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/C58H87N15O25S/c1-25(2)46(57(97)73-47(27(4)74)58(98)67-34(15-18-43(82)83)51(91)68-35(48(60)88)20-30-9-11-31(77)12-10-30)72-55(95)37(22-45(86)87)70-56(96)39(24-99)71-53(93)33(14-17-42(80)81)66-54(94)36(21-44(84)85)69-52(92)32(13-16-40(59)78)65-49(89)26(3)63-41(79)8-7-19-61-50(90)38(64-29(6)76)23-62-28(5)75/h9-12,25-27,32-39,46-47,74,77,99H,7-8,13-24H2,1-6H3,(H2,59,78)(H2,60,88)(H,61,90)(H,62,75)(H,63,79)(H,64,76)(H,65,89)(H,66,94)(H,67,98)(H,68,91)(H,69,92)(H,70,96)(H,71,93)(H,72,95)(H,73,97)(H,80,81)(H,82,83)(H,84,85)(H,86,87)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,46-,47-/m0/s1

Standard InChI Key:  VIAODOKKJCOADG-FOUIWZRGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1426.48

Molecular Weight (Monoisotopic): 1425.5718

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