ID: ALA5198001

Max Phase: Preclinical

Molecular Formula: C82H131N27O24S5

Molecular Weight: 2039.45

Representations

Canonical SMILES:  CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC2=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C82H131N27O24S5/c1-41(2)62(106-73(126)56-39-137-34-45(113)33-135-37-54(96-60(115)29-83)72(125)98-47(16-9-22-90-80(84)85)65(118)93-30-61(116)95-50(21-27-134-5)67(120)101-52(31-110)70(123)104-56)75(128)99-49(18-11-24-92-82(88)89)68(121)107-63(43(4)112)76(129)102-53(32-111)77(130)108-25-12-19-58(108)74(127)100-51(28-44-14-7-6-8-15-44)69(122)103-55-38-136-35-46(114)36-138-40-57(78(131)109-26-13-20-59(109)79(132)133)105-66(119)48(17-10-23-91-81(86)87)97-64(117)42(3)94-71(55)124/h6-8,14-15,41-43,47-59,62-63,110-112H,9-13,16-40,83H2,1-5H3,(H,93,118)(H,94,124)(H,95,116)(H,96,115)(H,97,117)(H,98,125)(H,99,128)(H,100,127)(H,101,120)(H,102,129)(H,103,122)(H,104,123)(H,105,119)(H,106,126)(H,107,121)(H,132,133)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t42-,43+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1

Standard InChI Key:  PEHZJQPIFLFTFS-YNMFZMQDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2039.45

Molecular Weight (Monoisotopic): 2037.8464

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. Carle V, Wu Y, Mukherjee R, Kong XD, Rogg C, Laurent Q, Cecere E, Villequey C, Konakalla MS, Maric T, Lamers C, Díaz-Perlas C, Butler K, Goto J, Stegmayr B, Heinis C..  (2021)  Development of Selective FXIa Inhibitors Based on Cyclic Peptides and Their Application for Safe Anticoagulation.,  64  (10.0): [PMID:33974422] [10.1021/acs.jmedchem.1c00056]

Source

Source(1):

• Scientific Literature