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

ID: ALA4758389

Chembl Id: CHEMBL4758389

PubChem CID: 162656706

Max Phase: Preclinical

Molecular Formula: C79H100N20O23S

Molecular Weight: 1729.85

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C79H100N20O23S/c1-40(87-76(117)68(42(3)102)95-73(114)58(28-29-62(80)105)91-70(111)43-10-12-44(13-11-43)88-79(123)89-47-18-25-52(55(34-47)77(118)119)66-53-26-23-50(103)35-60(53)122-61-36-51(104)24-27-54(61)66)69(110)90-57(9-7-32-84-78(81)82)71(112)92-56(72(113)93-59(39-100)74(115)94-67(41(2)101)75(116)86-37-64(107)85-38-65(108)109)8-5-6-31-83-63(106)30-33-98(4)48-19-14-45(15-20-48)96-97-46-16-21-49(22-17-46)99(120)121/h14-27,34-36,40-44,56-59,67-68,100-103H,5-13,28-33,37-39H2,1-4H3,(H2,80,105)(H,83,106)(H,85,107)(H,86,116)(H,87,117)(H,90,110)(H,91,111)(H,92,112)(H,93,113)(H,94,115)(H,95,114)(H,108,109)(H,118,119)(H4,81,82,84)(H2,88,89,123)/b97-96+/t40-,41+,42+,43-,44-,56-,57-,58-,59-,67-,68-/m0/s1

Standard InChI Key:  IPZDQPMFAAFPBG-OZSQJXLDSA-N

Alternative Forms

1. Parent:

   

   ALA4758389

   ---

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: 1729.85

Molecular Weight (Monoisotopic): 1728.6991

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