ID: ALA5285536

Max Phase: Preclinical

Molecular Formula: C116H174N34O31

Molecular Weight: 2540.87

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CC[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(N)=O)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C116H174N34O31/c1-63(2)53-80-97(164)132-60-89(154)135-76(102(169)144-81(54-64(3)4)106(173)148-85(59-94(161)162)112(179)150-49-20-32-86(150)110(177)142-79(38-42-93(159)160)105(172)149-95(65(5)151)111(178)133-61-90(155)136-77(37-41-92(157)158)103(170)145-82(108(175)143-80)56-66-21-8-6-9-22-66)35-39-87(152)127-48-50-180-51-52-181-62-91(156)126-43-15-14-27-71(96(117)163)134-88(153)40-36-78-104(171)146-83(57-67-23-10-7-11-24-67)109(176)147-84(58-68-33-34-69-25-12-13-26-70(69)55-68)107(174)140-75(31-19-47-131-116(124)125)100(167)138-73(29-17-45-129-114(120)121)98(165)137-72(28-16-44-128-113(118)119)99(166)139-74(101(168)141-78)30-18-46-130-115(122)123/h6-13,21-26,33-34,55,63-65,71-86,95,151H,14-20,27-32,35-54,56-62H2,1-5H3,(H2,117,163)(H,126,156)(H,127,152)(H,132,164)(H,133,178)(H,134,153)(H,135,154)(H,136,155)(H,137,165)(H,138,167)(H,139,166)(H,140,174)(H,141,168)(H,142,177)(H,143,175)(H,144,169)(H,145,170)(H,146,171)(H,147,176)(H,148,173)(H,149,172)(H,157,158)(H,159,160)(H,161,162)(H4,118,119,128)(H4,120,121,129)(H4,122,123,130)(H4,124,125,131)/t65-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,95+/m1/s1

Standard InChI Key:  FEYLEFUBCXEKAO-OZQOVSETSA-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: 2540.87

Molecular Weight (Monoisotopic): 2539.3084

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. Mou Y, Wen S, Li YX, Gao XX, Zhang X, Jiang ZY..  (2020)  Recent progress in Keap1-Nrf2 protein-protein interaction inhibitors.,  202  [PMID:32668381] [10.1016/j.ejmech.2020.112532]

Source

Source(1):

• Scientific Literature