(S)-2-(4-azidobenzamido)-N4-(6-((4-(3,4-dihydroxy-5-nitrobenzoyl)benzyl)(methyl)amino)-6-oxohexyl)-N1-(15-oxo-19-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-4,7,10-trioxa-14-azanonadecyl)succinamide

ID: ALA3819488

Chembl Id: CHEMBL3819488

PubChem CID: 127050621

Max Phase: Preclinical

Molecular Formula: C52H69N11O14S

Molecular Weight: 1104.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1)C(=O)CCCCCNC(=O)C[C@H](NC(=O)c1ccc(N=[N+]=[N-])cc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

Standard InChI:  InChI=1S/C52H69N11O14S/c1-62(32-34-12-14-35(15-13-34)48(68)37-29-41(63(73)74)49(69)42(64)30-37)46(67)11-3-2-6-20-55-45(66)31-39(57-50(70)36-16-18-38(19-17-36)60-61-53)51(71)56-22-8-24-76-26-28-77-27-25-75-23-7-21-54-44(65)10-5-4-9-43-47-40(33-78-43)58-52(72)59-47/h12-19,29-30,39-40,43,47,64,69H,2-11,20-28,31-33H2,1H3,(H,54,65)(H,55,66)(H,56,71)(H,57,70)(H2,58,59,72)/t39-,40-,43-,47-/m0/s1

Standard InChI Key:  XTHZOGHSFFUXRN-HKKSJEETSA-N

Alternative Forms

1. Parent:

   

   ALA3819488

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1104.25

Molecular Weight (Monoisotopic): 1103.4746

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. von Kleist L, Michaelis S, Bartho K, Graebner O, Schlief M, Dreger M, Schrey AK, Sefkow M, Kroll F, Koester H, Luo Y..  (2016)  Identification of Potential Off-target Toxicity Liabilities of Catechol-O-methyltransferase Inhibitors by Differential Competition Capture Compound Mass Spectrometry.,  59  (10): [PMID:27074629] [10.1021/acs.jmedchem.5b01970]

Source

Source(1):

• Scientific Literature