ID: ALA5202369

Max Phase: Preclinical

Molecular Formula: C90H147N27O29S4

Molecular Weight: 2199.59

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSC/C=C/CSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C90H147N27O29S4/c1-44(2)35-56(77(134)114-68(46(5)119)85(142)104-53(19-15-29-99-90(95)96)73(130)110-61-41-149-33-13-11-32-148-40-60(80(137)105-55(88(145)146)23-26-66(126)127)112-78(135)58(38-118)108-76(133)57(36-49-37-97-43-100-49)107-84(141)67(45(3)4)113-81(61)138)106-86(143)69(47(6)120)115-82(139)62-42-150-34-12-10-31-147-39-59(109-71(128)50(92)21-24-64(122)123)79(136)101-51(17-8-9-27-91)75(132)116-70(48(7)121)87(144)117-30-16-20-63(117)83(140)103-52(18-14-28-98-89(93)94)72(129)102-54(74(131)111-62)22-25-65(124)125/h10-13,37,43-48,50-63,67-70,118-121H,8-9,14-36,38-42,91-92H2,1-7H3,(H,97,100)(H,101,136)(H,102,129)(H,103,140)(H,104,142)(H,105,137)(H,106,143)(H,107,141)(H,108,133)(H,109,128)(H,110,130)(H,111,131)(H,112,135)(H,113,138)(H,114,134)(H,115,139)(H,116,132)(H,122,123)(H,124,125)(H,126,127)(H,145,146)(H4,93,94,98)(H4,95,96,99)/b12-10+,13-11+/t46-,47-,48-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,67+,68+,69+,70+/m1/s1

Standard InChI Key:  SGOBPDCFDGNDDW-AJHSFQDFSA-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: 2199.59

Molecular Weight (Monoisotopic): 2197.9741

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