ID: ALA5192767

Max Phase: Preclinical

Molecular Formula: C86H136N26O29S5

Molecular Weight: 2158.52

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)O)C(=O)N[C@H]1CSCC(=O)CSC[C@H](C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C86H136N26O29S5/c1-41(2)27-47(87)67(123)106-58-37-143-33-45(119)34-144-38-59(108-76(132)55(30-114)103-80(136)62-11-7-24-111(62)82(138)57(32-116)105-75(131)54(29-113)102-79(58)135)77(133)99-51(18-20-65(89)122)70(126)98-50(17-19-64(88)121)69(125)96-49(10-6-23-95-86(92)93)72(128)110-66(42(3)117)81(137)104-56(31-115)74(130)100-52(21-26-142-4)71(127)107-60-39-145-35-46(120)36-146-40-61(83(139)112-25-8-12-63(112)84(140)141)109-68(124)48(9-5-22-94-85(90)91)97-73(129)53(101-78(60)134)28-43-13-15-44(118)16-14-43/h13-16,41-42,47-63,66,113-118H,5-12,17-40,87H2,1-4H3,(H2,88,121)(H2,89,122)(H,96,125)(H,97,129)(H,98,126)(H,99,133)(H,100,130)(H,101,134)(H,102,135)(H,103,136)(H,104,137)(H,105,131)(H,106,123)(H,107,127)(H,108,132)(H,109,124)(H,110,128)(H,140,141)(H4,90,91,94)(H4,92,93,95)/t42-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62+,63+,66+/m1/s1

Standard InChI Key:  DWKJZYAARXGSRZ-IXZCPJKLSA-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: 2158.52

Molecular Weight (Monoisotopic): 2156.8570

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