ID: ALA5191603

Max Phase: Preclinical

Molecular Formula: C95H157N31O22S4

Molecular Weight: 2213.76

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSCc3cccc(n3)CSC[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N2)C(C)C)CSCc2cccc(n2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C95H157N31O22S4/c1-12-50(8)73-89(144)123-72(49(6)7)88(143)121-68(91(146)126-36-20-29-69(126)92(147)148)46-152-42-57-24-16-23-56(111-57)41-151-45-67(85(140)117-64(38-127)83(138)109-51(9)75(130)116-63(37-47(2)3)82(137)125-74(53(11)128)90(145)115-62(81(136)124-73)28-19-35-107-95(103)104)119-80(135)60(26-17-33-105-93(99)100)112-79(134)61(27-18-34-106-94(101)102)114-87(142)71(48(4)5)122-76(131)52(10)108-78(133)59(25-13-14-32-96)113-84(139)66-44-150-40-55-22-15-21-54(110-55)39-149-43-65(86(141)120-66)118-77(132)58(97)30-31-70(98)129/h15-16,21-24,47-53,58-69,71-74,127-128H,12-14,17-20,25-46,96-97H2,1-11H3,(H2,98,129)(H,108,133)(H,109,138)(H,112,134)(H,113,139)(H,114,142)(H,115,145)(H,116,130)(H,117,140)(H,118,132)(H,119,135)(H,120,141)(H,121,143)(H,122,131)(H,123,144)(H,124,136)(H,125,137)(H,147,148)(H4,99,100,105)(H4,101,102,106)(H4,103,104,107)/t50-,51-,52-,53+,58-,59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,71-,72-,73-,74-/m0/s1

Standard InChI Key:  FUBPQNCZGZYROB-YXYNCGDBSA-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: 2213.76

Molecular Weight (Monoisotopic): 2212.1002

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