ID: ALA5170124

Max Phase: Preclinical

Molecular Formula: C112H200N46O25S

Molecular Weight: 2623.20

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)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)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C112H200N46O25S/c1-11-59(6)82(155-88(166)65-30-18-42-130-65)100(178)154-78(56-184)98(176)148-72(37-25-49-138-111(126)127)103(181)158-51-27-39-79(158)99(177)156-84(63(10)160)102(180)157-83(62(9)159)101(179)153-75(53-58(4)5)96(174)152-77(55-80(113)161)97(175)150-74(52-57(2)3)95(173)151-76(54-64-28-14-12-15-29-64)87(165)131-41-17-13-16-40-81(162)142-66(31-19-43-132-105(114)115)91(169)145-67(32-20-44-133-106(116)117)89(167)140-60(7)85(163)143-69(34-22-46-135-108(120)121)92(170)146-68(33-21-45-134-107(118)119)90(168)141-61(8)86(164)144-70(35-23-47-136-109(122)123)93(171)147-71(36-24-48-137-110(124)125)94(172)149-73(104(182)183)38-26-50-139-112(128)129/h12,14-15,28-29,57-63,65-79,82-84,130,159-160,184H,11,13,16-27,30-56H2,1-10H3,(H2,113,161)(H,131,165)(H,140,167)(H,141,168)(H,142,162)(H,143,163)(H,144,164)(H,145,169)(H,146,170)(H,147,171)(H,148,176)(H,149,172)(H,150,175)(H,151,173)(H,152,174)(H,153,179)(H,154,178)(H,155,166)(H,156,177)(H,157,180)(H,182,183)(H4,114,115,132)(H4,116,117,133)(H4,118,119,134)(H4,120,121,135)(H4,122,123,136)(H4,124,125,137)(H4,126,127,138)(H4,128,129,139)/t59-,60-,61-,62+,63+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,82-,83-,84-/m0/s1

Standard InChI Key:  YTUBAXJNDJURIY-DEGFCSBOSA-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: 2623.20

Molecular Weight (Monoisotopic): 2621.5513

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