NA

ID: ALA4104508

PubChem CID: 137657102

Max Phase: Preclinical

Molecular Formula: C89H148N34O19S3

Molecular Weight: 2094.58

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](C(C)C)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)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C89H148N34O19S3/c1-47(2)37-59-77(134)108-56(20-12-31-105-88(98)99)75(132)117-62(78(135)110-55(19-11-30-104-87(96)97)74(131)115-61(84(141)142)39-50-40-107-53-17-8-7-15-51(50)53)41-143-34-25-67(125)120-44-121-46-122(45-120)69(127)27-36-145-43-64(116-71(128)52(90)16-9-28-102-85(92)93)80(137)119-70(49(5)6)82(139)112-57(21-13-32-106-89(100)101)73(130)114-60(38-48(3)4)83(140)123-33-14-22-65(123)81(138)118-63(42-144-35-26-68(121)126)79(136)109-54(18-10-29-103-86(94)95)72(129)111-58(76(133)113-59)23-24-66(91)124/h7-8,15,17,40,47-49,52,54-65,70,107H,9-14,16,18-39,41-46,90H2,1-6H3,(H2,91,124)(H,108,134)(H,109,136)(H,110,135)(H,111,129)(H,112,139)(H,113,133)(H,114,130)(H,115,131)(H,116,128)(H,117,132)(H,118,138)(H,119,137)(H,141,142)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)/t52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,70-/m0/s1

Standard InChI Key:  GSRUEHGYTXEHNW-SCAUYZQSSA-N

Molfile:  

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 93108  1  0
 22 13  1  0
116 46  2  0
 57 48  1  0
102 68  1  0
141142  1  0
141143  1  0
143144  1  0
143145  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4104508

   ---

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: 2094.58

Molecular Weight (Monoisotopic): 2093.0822

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