ID: ALA5174448

Max Phase: Preclinical

Molecular Formula: C90H143N25O29S4

Molecular Weight: 2167.55

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CO)CSC/C=C/CSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CSC/C=C/CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC2=O)[C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C90H143N25O29S4/c1-44(2)33-55-76(131)100-54(23-25-67(122)123)74(129)104-57(35-48-18-20-49(120)21-19-48)78(133)110-61(40-145-30-10-11-32-148-43-64(112-71(126)50(91)37-116)87(142)115-28-14-17-65(115)84(139)101-53(73(128)103-55)22-24-66(92)121)81(136)107-59(38-117)80(135)99-52(16-13-27-98-90(95)96)75(130)114-70(47(7)119)86(141)102-51(15-12-26-97-89(93)94)72(127)109-63-42-147-31-9-8-29-146-41-62(82(137)108-60(39-118)88(143)144)111-79(134)58(36-68(124)125)105-77(132)56(34-45(3)4)106-85(140)69(46(5)6)113-83(63)138/h8-11,18-21,44-47,50-65,69-70,116-120H,12-17,22-43,91H2,1-7H3,(H2,92,121)(H,99,135)(H,100,131)(H,101,139)(H,102,141)(H,103,128)(H,104,129)(H,105,132)(H,106,140)(H,107,136)(H,108,137)(H,109,127)(H,110,133)(H,111,134)(H,112,126)(H,113,138)(H,114,130)(H,122,123)(H,124,125)(H,143,144)(H4,93,94,97)(H4,95,96,98)/b9-8+,11-10+/t47-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,69+,70+/m1/s1

Standard InChI Key:  ZNYCKNHGQZINEF-MZWHPDAPSA-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: 2167.55

Molecular Weight (Monoisotopic): 2165.9366

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