ID: ALA2022289

Max Phase: Preclinical

Molecular Formula: C57H87N15O14S2

Molecular Weight: 1270.55

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C57H87N15O14S2/c1-28(2)44(47(60)76)68-42(73)25-62-50(79)38-26-87-88-27-39(67-55(84)45(29(3)4)69-49(78)34(59)23-43(74)75)53(82)63-31(7)48(77)70-46(30(5)6)57(86)72-21-13-18-41(72)56(85)71-20-12-17-40(71)54(83)65-37(22-32-24-61-35-15-9-8-14-33(32)35)52(81)64-36(51(80)66-38)16-10-11-19-58/h8-9,14-15,24,28-31,34,36-41,44-46,61H,10-13,16-23,25-27,58-59H2,1-7H3,(H2,60,76)(H,62,79)(H,63,82)(H,64,81)(H,65,83)(H,66,80)(H,67,84)(H,68,73)(H,69,78)(H,70,77)(H,74,75)/t31-,34-,36-,37-,38-,39-,40+,41-,44-,45-,46-/m0/s1

Standard InChI Key:  IEZKGZZTOPNCJR-OYEKISOASA-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: 1270.55

Molecular Weight (Monoisotopic): 1269.5998

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