ID: ALA5179856

Max Phase: Preclinical

Molecular Formula: C110H198N46O25

Molecular Weight: 2565.09

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C110H198N46O25/c1-58(2)53-75(150-99(177)78(56-81(115)160)152-97(175)76(54-59(3)4)153-101(179)83(60(5)157)155-102(180)84(61(6)158)154-100(178)79-38-24-52-156(79)103(181)74(37-23-51-137-110(128)129)149-94(172)67(29-12-15-43-113)140-86(164)63-30-16-44-130-63)96(174)151-77(55-62-25-8-7-9-26-62)98(176)147-72(36-22-50-136-109(126)127)92(170)144-69(33-19-47-133-106(120)121)90(168)145-71(35-21-49-135-108(124)125)93(171)148-73(39-40-80(114)159)95(173)146-70(34-20-48-134-107(122)123)91(169)143-68(32-18-46-132-105(118)119)89(167)142-66(28-11-14-42-112)88(166)141-65(27-10-13-41-111)87(165)139-64(31-17-45-131-104(116)117)85(163)138-57-82(161)162/h7-9,25-26,58-61,63-79,83-84,130,157-158H,10-24,27-57,111-113H2,1-6H3,(H2,114,159)(H2,115,160)(H,138,163)(H,139,165)(H,140,164)(H,141,166)(H,142,167)(H,143,169)(H,144,170)(H,145,168)(H,146,173)(H,147,176)(H,148,171)(H,149,172)(H,150,177)(H,151,174)(H,152,175)(H,153,179)(H,154,178)(H,155,180)(H,161,162)(H4,116,117,131)(H4,118,119,132)(H4,120,121,133)(H4,122,123,134)(H4,124,125,135)(H4,126,127,136)(H4,128,129,137)/t60-,61-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,83+,84+/m1/s1

Standard InChI Key:  HBNIKGLJQLAUBP-BVZDOOJKSA-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: 2565.09

Molecular Weight (Monoisotopic): 2563.5636

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. Zhu Y, Shuai W, Zhao M, Pan X, Pei J, Wu Y, Bu F, Wang A, Ouyang L, Wang G..  (2022)  Unraveling the Design and Discovery of c-Jun N-Terminal Kinase Inhibitors and Their Therapeutic Potential in Human Diseases.,  65  (5.0): [PMID:35200035] [10.1021/acs.jmedchem.1c01947]

Source

Source(1):

• Scientific Literature