ID: ALA5286131

Max Phase: Preclinical

Molecular Formula: C126H192N32O38S3

Molecular Weight: 2859.31

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCSC)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C126H192N32O38S3/c1-16-65(13)100-122(193)148-79(46-62(7)8)108(179)145-82(49-69-54-135-72-33-25-24-32-70(69)72)112(183)137-73(34-26-41-133-125(129)130)104(175)139-75(36-38-91(128)161)106(177)146-85(52-96(169)170)115(186)158-101(66(14)17-2)123(194)150-84(51-95(167)168)114(185)142-77(44-60(3)4)103(174)136-55-92(162)155-98(63(9)10)120(191)151-87(56-159)117(188)138-74(35-27-42-134-126(131)132)105(176)140-76(37-39-93(163)164)107(178)156-99(64(11)12)121(192)149-81(48-68-30-22-19-23-31-68)111(182)154-89(118(189)144-80(47-67-28-20-18-21-29-67)110(181)152-88(57-160)124(195)196)58-198-199-59-90(119(190)147-86(53-97(171)172)116(187)157-100)153-109(180)78(45-61(5)6)143-113(184)83(50-94(165)166)141-102(173)71(127)40-43-197-15/h18-25,28-33,54,60-66,71,73-90,98-101,135,159-160H,16-17,26-27,34-53,55-59,127H2,1-15H3,(H2,128,161)(H,136,174)(H,137,183)(H,138,188)(H,139,175)(H,140,176)(H,141,173)(H,142,185)(H,143,184)(H,144,189)(H,145,179)(H,146,177)(H,147,190)(H,148,193)(H,149,192)(H,150,194)(H,151,191)(H,152,181)(H,153,180)(H,154,182)(H,155,162)(H,156,178)(H,157,187)(H,158,186)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,195,196)(H4,129,130,133)(H4,131,132,134)/t65-,66-,71-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,98-,99-,100-,101-/m0/s1

Standard InChI Key:  GBQUCJPCSDEXKK-FTVAONANSA-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: 2859.31

Molecular Weight (Monoisotopic): 2857.3237

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