NA

ID: ALA4095948

PubChem CID: 137654573

Max Phase: Preclinical

Molecular Formula: C76H126N28O17S3

Molecular Weight: 1800.22

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](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C76H126N28O17S3/c1-42(2)33-50-66(114)91-48(18-11-28-90-76(85)86)64(112)100-55(72(120)121)38-124-32-24-60(108)103-40-101-39-102(41-103)59(107)23-31-123-37-54(68(116)93-46(16-9-26-88-74(81)82)62(110)94-49(65(113)95-50)20-21-57(78)105)99-70(118)56-19-12-29-104(56)71(119)52(34-43(3)4)97-63(111)47(17-10-27-89-75(83)84)92-67(115)51(35-44-13-6-5-7-14-44)96-69(117)53(36-122-30-22-58(101)106)98-61(109)45(77)15-8-25-87-73(79)80/h5-7,13-14,42-43,45-56H,8-12,15-41,77H2,1-4H3,(H2,78,105)(H,91,114)(H,92,115)(H,93,116)(H,94,110)(H,95,113)(H,96,117)(H,97,111)(H,98,109)(H,99,118)(H,100,112)(H,120,121)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  ZZFMVZAJLHDUCD-DMJQPPRDSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4095948

   ---

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: 1800.22

Molecular Weight (Monoisotopic): 1798.9018

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