ID: ALA5206023

Max Phase: Preclinical

Molecular Formula: C84H138N24O29S4

Molecular Weight: 2076.44

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]2CSC/C=C/CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N2)[C@@H](C)O)[C@@H](C)O)CSC/C=C/CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O

Standard InChI:  InChI=1S/C84H138N24O29S4/c1-10-39(4)61-78(131)106-64(43(8)112)80(133)96-48(20-23-58(87)115)70(123)101-53(74(127)98-51(83(136)137)32-59(88)116)35-139-28-12-14-30-141-37-55(75(128)103-61)102-69(122)46(17-15-25-91-84(89)90)95-79(132)62(41(6)110)104-72(125)50(31-38(2)3)97-81(134)63(42(7)111)105-76(129)54-36-140-29-13-11-27-138-34-52(100-67(120)45(85)33-109)73(126)93-49(21-24-60(117)118)71(124)107-65(44(9)113)82(135)108-26-16-18-56(108)77(130)94-47(19-22-57(86)114)68(121)92-40(5)66(119)99-54/h11-14,38-56,61-65,109-113H,10,15-37,85H2,1-9H3,(H2,86,114)(H2,87,115)(H2,88,116)(H,92,121)(H,93,126)(H,94,130)(H,95,132)(H,96,133)(H,97,134)(H,98,127)(H,99,119)(H,100,120)(H,101,123)(H,102,122)(H,103,128)(H,104,125)(H,105,129)(H,106,131)(H,107,124)(H,117,118)(H,136,137)(H4,89,90,91)/b13-11+,14-12+/t39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-/m0/s1

Standard InChI Key:  FXNLWACGYXHHBQ-NGXYGVMFSA-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: 2076.44

Molecular Weight (Monoisotopic): 2074.8944

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