ID: ALA5272698

Max Phase: Preclinical

Molecular Formula: C95H119N17O25S2

Molecular Weight: 1963.22

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C

Standard InChI:  InChI=1S/C95H119N17O25S2/c1-7-51(6)81(111-88(129)68(45-78(121)122)105-89(130)70(46-113)101-76(118)33-35-99-95(138)100-55-25-30-59(62(40-55)94(135)136)79-60-31-28-57(115)41-73(60)137-74-42-58(116)29-32-61(74)79)92(133)109-71(48-139-47-54-19-12-9-13-20-54)90(131)106-67(44-77(119)120)86(127)103-65(38-52-17-10-8-11-18-52)87(128)110-80(50(4)5)91(132)107-64(37-49(2)3)84(125)102-63(21-14-15-34-96)83(124)104-66(43-75(97)117)85(126)108-69(39-53-23-26-56(114)27-24-53)93(134)112-36-16-22-72(112)82(98)123/h8-13,17-20,23-32,40-42,49-51,63-72,80-81,113-115H,7,14-16,21-22,33-39,43-48,96H2,1-6H3,(H2,97,117)(H2,98,123)(H,101,118)(H,102,125)(H,103,127)(H,104,124)(H,105,130)(H,106,131)(H,107,132)(H,108,126)(H,109,133)(H,110,128)(H,111,129)(H,119,120)(H,121,122)(H,135,136)(H2,99,100,138)/t51-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,80-,81-/m0/s1

Standard InChI Key:  XUMGVGFCIDQIMX-GKUUNLLTSA-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: 1963.22

Molecular Weight (Monoisotopic): 1961.8004

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. Qiu Y, Li X, He X, Pu J, Zhang J, Lu S..  (2020)  Computational methods-guided design of modulators targeting protein-protein interactions (PPIs).,  207  [PMID:32871340] [10.1016/j.ejmech.2020.112764]

Source

Source(1):

• Scientific Literature