ID: ALA2022290

Max Phase: Preclinical

Molecular Formula: C62H98N16O16

Molecular Weight: 1323.56

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)O

Standard InChI:  InChI=1S/C62H98N16O16/c1-32(2)49(75-53(84)38(65)29-48(81)82)59(90)72-40(18-10-12-24-63)55(86)69-35(7)52(83)76-50(33(3)4)61(92)78-27-15-21-45(78)60(91)77-26-14-20-44(77)58(89)73-43(28-36-30-67-39-17-9-8-16-37(36)39)57(88)70-41(19-11-13-25-64)56(87)71-42(22-23-46(66)79)54(85)68-31-47(80)74-51(34(5)6)62(93)94/h8-9,16-17,30,32-35,38,40-45,49-51,67H,10-15,18-29,31,63-65H2,1-7H3,(H2,66,79)(H,68,85)(H,69,86)(H,70,88)(H,71,87)(H,72,90)(H,73,89)(H,74,80)(H,75,84)(H,76,83)(H,81,82)(H,93,94)/t35-,38-,40-,41-,42-,43-,44+,45-,49-,50-,51-/m0/s1

Standard InChI Key:  ALBADVPGRHEZRN-XPZLBNGWSA-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: 1323.56

Molecular Weight (Monoisotopic): 1322.7347

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