5-[[(1r,4r)-4-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]amino]-1-(hydroxymethyl)-2-oxoethyl]carbamoyl]-4-guanidinobutyl]carbamoyl]-3-carboxypropyl]carbamoyl]-5-[3-[N-methyl-4-[(4-nitrophenyl)azo]anilino]propanoylamino]pentyl]amino]-1-benzyl-2-oxoethyl]amino]-1-(hydroxymethyl)-2-oxoethyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]cyclohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

ID: ALA4788197

Chembl Id: CHEMBL4788197

PubChem CID: 162670002

Max Phase: Preclinical

Molecular Formula: C91H118N22O23S

Molecular Weight: 1920.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)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](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C91H118N22O23S/c1-112(57-27-22-54(23-28-57)110-111-55-24-29-58(30-25-55)113(134)135)43-38-76(119)97-41-10-7-16-67(82(125)105-69(36-37-77(120)121)85(128)103-68(17-11-42-98-90(95)96)84(127)109-73(50-116)88(131)107-71(48-114)79(94)122)104-86(129)70(44-51-12-3-2-4-13-51)106-87(130)72(49-115)108-83(126)66(15-6-9-40-93)102-81(124)65(14-5-8-39-92)101-80(123)52-18-20-53(21-19-52)99-91(137)100-56-26-33-61(64(45-56)89(132)133)78-62-34-31-59(117)46-74(62)136-75-47-60(118)32-35-63(75)78/h2-4,12-13,22-35,45-47,52-53,65-73,114-117H,5-11,14-21,36-44,48-50,92-93H2,1H3,(H2,94,122)(H,97,119)(H,101,123)(H,102,124)(H,103,128)(H,104,129)(H,105,125)(H,106,130)(H,107,131)(H,108,126)(H,109,127)(H,120,121)(H,132,133)(H4,95,96,98)(H2,99,100,137)/b111-110+/t52-,53-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1

Standard InChI Key:  TWFPPYTXPCGSDO-DGZKLILISA-N

Alternative Forms

1. Parent:

   

   ALA4788197

   ---

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: 1920.14

Molecular Weight (Monoisotopic): 1918.8461

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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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