5-[[(1r,4r)-4-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-carbamoyl-2-hydroxypropyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]carbamoyl]-4-guanidinobutyl]carbamoyl]-5-[3-[N-methyl-4-[(4-nitrophenyl)azo]anilino]propanoylamino]pentyl]carbamoyl]-2-methylbutyl]carbamoyl]-4-guanidinobutyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]amino]-1-(carboxymethyl)-2-oxoethyl]carbamoyl]cyclohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

ID: ALA4752809

Chembl Id: CHEMBL4752809

PubChem CID: 162653207

Max Phase: Preclinical

Molecular Formula: C100H123N25O23S

Molecular Weight: 2075.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CC[C@H](NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)CC1)C(=O)N[C@@H](CCCCNC(=O)CCN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C100H123N25O23S/c1-5-53(2)85(120-91(138)75(12-9-42-109-99(104)105)114-92(139)76(44-55-13-30-65(127)31-14-55)118-94(141)79(50-83(132)133)116-88(135)57-17-19-58(20-18-57)111-100(149)112-61-25-36-69(72(46-61)97(144)145)84-70-37-34-67(129)48-80(70)148-81-49-68(130)35-38-71(81)84)96(143)115-73(10-6-7-40-107-82(131)39-43-124(4)63-26-21-59(22-27-63)122-123-60-23-28-64(29-24-60)125(146)147)89(136)113-74(11-8-41-108-98(102)103)90(137)117-77(45-56-15-32-66(128)33-16-56)93(140)119-78(47-62-51-106-52-110-62)95(142)121-86(54(3)126)87(101)134/h13-16,21-38,46,48-49,51-54,57-58,73-79,85-86,126-129H,5-12,17-20,39-45,47,50H2,1-4H3,(H2,101,134)(H,106,110)(H,107,131)(H,113,136)(H,114,139)(H,115,143)(H,116,135)(H,117,137)(H,118,141)(H,119,140)(H,120,138)(H,121,142)(H,132,133)(H,144,145)(H4,102,103,108)(H4,104,105,109)(H2,111,112,149)/b123-122+/t53-,54+,57-,58-,73-,74-,75-,76-,77-,78-,79-,85-,86-/m0/s1

Standard InChI Key:  CXXCEKHMYMMWNC-MOFVWYDTSA-N

Alternative Forms

1. Parent:

   

   ALA4752809

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2075.30

Molecular Weight (Monoisotopic): 2073.8944

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. Nakajima Y,Kawaguchi M,Ieda N,Nakagawa H.  (2021)  A Set of Highly Sensitive Sirtuin Fluorescence Probes for Screening Small-Molecular Sirtuin Defatty-Acylase Inhibitors.,  12  (4.0): [PMID:33859801] [10.1021/acsmedchemlett.1c00010]

Source

Source(1):

• Scientific Literature