9-((4-(ethylsulfonamido)-2-methoxyphenyl)amino)-N-(25-oxo-29-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-3,6,9,12,15,18,21-heptaoxa-24-azanonacosyl)acridine-3-carboxamide

ID: ALA5281008

Chembl Id: CHEMBL5281008

Max Phase: Preclinical

Molecular Formula: C49H69N7O13S2

Molecular Weight: 1028.26

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)ccc23)c(OC)c1

Standard InChI:  InChI=1S/C49H69N7O13S2/c1-3-71(60,61)56-36-13-15-40(43(33-36)62-2)53-46-37-8-4-5-9-39(37)52-41-32-35(12-14-38(41)46)48(58)51-17-19-64-21-23-66-25-27-68-29-31-69-30-28-67-26-24-65-22-20-63-18-16-50-45(57)11-7-6-10-44-47-42(34-70-44)54-49(59)55-47/h4-5,8-9,12-15,32-33,42,44,47,56H,3,6-7,10-11,16-31,34H2,1-2H3,(H,50,57)(H,51,58)(H,52,53)(H2,54,55,59)/t42-,44-,47-/m0/s1

Standard InChI Key:  KPZCTQQYIVIRJI-IYNIJIQHSA-N

Alternative Forms

1. Parent:

   

   ALA5281008

   ---

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

Calculated Properties

Molecular Weight: 1028.26

Molecular Weight (Monoisotopic): 1027.4395

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References

1. Prakash R, Goodlett DW, Varghese S, Andrys J, Gbadamosi FA, Arriaza RH, Patel M, Tiwari PB, Borowski T, Chruszcz M, Shimizu LS, Upadhyay G..  (2023)  Development of fluorophore labeled or biotinylated anticancer small molecule NSC243928.,  79  [PMID:36680947] [10.1016/j.bmc.2023.117171]

Source

Source(1):

• Scientific Literature