NA

ID: ALA4102477

PubChem CID: 137659899

Max Phase: Preclinical

Molecular Formula: C83H140N30O18S3

Molecular Weight: 1942.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2

Standard InChI:  InChI=1S/C83H140N30O18S3/c1-47(2)38-56-72(123)99-53(21-13-32-97-82(91)92)70(121)108-60(75(126)103-55(79(130)131)22-14-33-98-83(93)94)42-133-36-27-65(116)111-44-110-45-112(46-111)66(117)28-37-134-43-61(74(125)101-51(19-11-30-95-80(87)88)68(119)102-54(71(122)104-56)24-25-63(86)114)109-77(128)62-23-15-34-113(62)78(129)58(39-48(3)4)106-69(120)52(20-12-31-96-81(89)90)100-73(124)57(40-49-16-7-5-8-17-49)105-76(127)59(41-132-35-26-64(110)115)107-67(118)50(85)18-9-6-10-29-84/h5,7-8,16-17,47-48,50-62H,6,9-15,18-46,84-85H2,1-4H3,(H2,86,114)(H,99,123)(H,100,124)(H,101,125)(H,102,119)(H,103,126)(H,104,122)(H,105,127)(H,106,120)(H,107,118)(H,108,121)(H,109,128)(H,130,131)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+/m1/s1

Standard InChI Key:  XMNQDGAGOFHONI-PBOXVFBZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4102477

   ---

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

Calculated Properties

Molecular Weight: 1942.43

Molecular Weight (Monoisotopic): 1941.0124

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. Middendorp SJ, Wilbs J, Quarroz C, Calzavarini S, Angelillo-Scherrer A, Heinis C..  (2017)  Peptide Macrocycle Inhibitor of Coagulation Factor XII with Subnanomolar Affinity and High Target Selectivity.,  60  (3): [PMID:28045547] [10.1021/acs.jmedchem.6b01548]

Source

Source(1):

• Scientific Literature