ID: ALA2022288

Max Phase: Preclinical

Molecular Formula: C57H84N14O14S2

Molecular Weight: 1253.52

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCCN)C(=O)N2

Standard InChI:  InChI=1S/C57H84N14O14S2/c1-28(2)44-54(82)64-37(23-43(73)74)51(79)68-45(29(3)4)55(83)66-39-27-87-86-26-38(48(76)60-25-42(72)67-44)65-49(77)35(16-10-11-19-58)62-50(78)36(22-32-24-59-34-15-9-8-14-33(32)34)63-53(81)40-17-12-20-70(40)56(84)41-18-13-21-71(41)57(85)46(30(5)6)69-47(75)31(7)61-52(39)80/h8-9,14-15,24,28-31,35-41,44-46,59H,10-13,16-23,25-27,58H2,1-7H3,(H,60,76)(H,61,80)(H,62,78)(H,63,81)(H,64,82)(H,65,77)(H,66,83)(H,67,72)(H,68,79)(H,69,75)(H,73,74)/t31-,35-,36-,37-,38-,39-,40+,41-,44-,45-,46-/m0/s1

Standard InChI Key:  KBCBCNPPSIOJFP-CUDHCHDXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1253.52

Molecular Weight (Monoisotopic): 1252.5733

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. Bernard E, Buckley V, Moman E, Coleman L, Meade G, Kenny D, Devocelle M..  (2012)  Inhibition of platelet adhesion by peptidomimetics mimicking the interactive β-hairpin of glycoprotein Ibα.,  22  (9): [PMID:22460035] [10.1016/j.bmcl.2012.03.022]

Source

Source(1):

• Scientific Literature