ID: ALA5185899

Max Phase: Preclinical

Molecular Formula: C86H135N33O24S4

Molecular Weight: 2143.50

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCc3cccc(n3)CSC[C@@H](NC(=O)[C@@H](N)CO)C(=O)N2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC(=O)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C86H135N33O24S4/c1-40(2)65-81(140)117-61(78(137)112-55(83(142)143)24-48-26-96-39-101-48)38-147-34-47-15-8-14-46(105-47)33-146-37-60(79(138)113-57(30-122)76(135)111-54(25-63(89)124)74(133)103-43(6)67(126)107-52(18-11-23-99-86(94)95)73(132)118-66(41(3)4)82(141)119-65)115-75(134)56(29-121)106-64(125)27-100-70(129)53(19-20-62(88)123)108-68(127)42(5)102-71(130)50(16-9-21-97-84(90)91)109-72(131)51(17-10-22-98-85(92)93)110-77(136)59-36-145-32-45-13-7-12-44(104-45)31-144-35-58(80(139)116-59)114-69(128)49(87)28-120/h7-8,12-15,26,39-43,49-61,65-66,120-122H,9-11,16-25,27-38,87H2,1-6H3,(H2,88,123)(H2,89,124)(H,96,101)(H,100,129)(H,102,130)(H,103,133)(H,106,125)(H,107,126)(H,108,127)(H,109,131)(H,110,136)(H,111,135)(H,112,137)(H,113,138)(H,114,128)(H,115,134)(H,116,139)(H,117,140)(H,118,132)(H,119,141)(H,142,143)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t42-,43-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,65-,66-/m0/s1

Standard InChI Key:  LIBXPJKSRTXHRD-YCCQXPPISA-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: 2143.50

Molecular Weight (Monoisotopic): 2141.9241

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