Methyl 7-Methoxy-6-[4-(N-methyl-6-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-hexanamido)phenyl]benzo[d][1,3]dioxole-5-carboxylate

ID: ALA5092946

PubChem CID: 166632140

Max Phase: Preclinical

Molecular Formula: C33H42N4O8S

Molecular Weight: 654.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)C(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc1)OCO2

Standard InChI:  InChI=1S/C33H42N4O8S/c1-37(21-14-12-20(13-15-21)28-22(32(40)43-3)17-24-30(31(28)42-2)45-19-44-24)27(39)11-5-4-8-16-34-26(38)10-7-6-9-25-29-23(18-46-25)35-33(41)36-29/h12-15,17,23,25,29H,4-11,16,18-19H2,1-3H3,(H,34,38)(H2,35,36,41)/t23-,25-,29-/m0/s1

Standard InChI Key:  UMHWWVDGYJHWLD-KULFAVDPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5092946

   ---

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: 654.79

Molecular Weight (Monoisotopic): 654.2723

AlogP: 4.24

#Rotatable Bonds: 15

Polar Surface Area: 144.53

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.49

CX Basic pKa: ┄

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: -0.31

References

1. Zhou Z, Li Y, Ma X, Cao B, Peng T, Sheng Y, Peng H, Li R, Cao Y, Xi R, Li F, Wang M, Sun H, Zhang G, Zhang H, Hu K, Xiao W, Wang F..  (2021)  Identification of a Novel TAR RNA-Binding Protein 2 Modulator with Potential Therapeutic Activity against Hepatocellular Carcinoma.,  64  (11.0): [PMID:34038111] [10.1021/acs.jmedchem.1c00018]

Source

Source(1):

• Scientific Literature