NA

ID: ALA4101795

PubChem CID: 137661270

Max Phase: Preclinical

Molecular Formula: C82H137N29O18S3

Molecular Weight: 1913.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CSCCC3=O

Standard InChI:  InChI=1S/C82H137N29O18S3/c1-7-47(6)65(84)76(126)107-59-41-132-35-27-64(115)110-43-108-42-109(44-110)63(114)26-34-131-40-58(106-75(125)60-22-15-32-111(60)77(127)56(37-46(4)5)104-67(117)50(19-12-29-94-80(87)88)98-71(121)55(103-74(59)124)38-48-16-9-8-10-17-48)72(122)99-49(18-11-28-93-79(85)86)66(116)100-52(23-24-61(83)112)69(119)102-54(36-45(2)3)70(120)97-51(20-13-30-95-81(89)90)68(118)105-57(39-130-33-25-62(108)113)73(123)101-53(78(128)129)21-14-31-96-82(91)92/h8-10,16-17,45-47,49-60,65H,7,11-15,18-44,84H2,1-6H3,(H2,83,112)(H,97,120)(H,98,121)(H,99,122)(H,100,116)(H,101,123)(H,102,119)(H,103,124)(H,104,117)(H,105,118)(H,106,125)(H,107,126)(H,128,129)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1

Standard InChI Key:  ANWFMSNEFQHMHF-NYZNZKEXSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4101795

   ---

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: 1913.38

Molecular Weight (Monoisotopic): 1911.9859

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