5-(3-((1r,4r)-4-((5S,8S,11S,14S,17S,20S,29S)-11-((1H-imidazol-4-yl)methyl)-1,33-diamino-5-carbamoyl-8,14-bis(3-guanidinopropyl)-20-methyl-17-(4-(3-(methyl(4-((4-nitrophenyl)diazenyl)phenyl)amino)propanamido)butyl)-7,10,13,16,19,22,25,28-octaoxo-6,9,12,15,18,21,24,27-octaazatritriacontan-29-ylcarbamoyl)cyclohexyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

ID: ALA4757448

Chembl Id: CHEMBL4757448

PubChem CID: 162656350

Max Phase: Preclinical

Molecular Formula: C87H117N27O18S

Molecular Weight: 1861.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)CNC(=O)CNC(=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](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](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C87H117N27O18S/c1-49(102-74(119)47-99-73(118)46-100-79(123)65(12-4-7-36-89)107-78(122)50-16-18-51(19-17-50)103-87(133)104-54-24-31-60(63(41-54)84(128)129)75-61-32-29-58(115)43-70(61)132-71-44-59(116)30-33-62(71)75)77(121)106-66(13-5-8-37-96-72(117)34-40-113(2)56-25-20-52(21-26-56)111-112-53-22-27-57(28-23-53)114(130)131)81(125)108-68(15-10-39-98-86(93)94)82(126)110-69(42-55-45-95-48-101-55)83(127)109-67(14-9-38-97-85(91)92)80(124)105-64(76(90)120)11-3-6-35-88/h20-33,41,43-45,48-51,64-69,115H,3-19,34-40,42,46-47,88-89H2,1-2H3,(H2,90,120)(H,95,101)(H,96,117)(H,99,118)(H,100,123)(H,102,119)(H,105,124)(H,106,121)(H,107,122)(H,108,125)(H,109,127)(H,110,126)(H,128,129)(H4,91,92,97)(H4,93,94,98)(H2,103,104,133)/b112-111+/t49-,50-,51-,64-,65-,66-,67-,68-,69-/m0/s1

Standard InChI Key:  UPLCZXUTHCQKJD-GSYUSEBWSA-N

Alternative Forms

1. Parent:

   

   ALA4757448

   ---

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: 1861.13

Molecular Weight (Monoisotopic): 1859.8791

AlogP: ┄

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HBA: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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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