N-(6-((2-aminoquinazolin-4-yl)amino)hexyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide

ID: ALA5190517

PubChem CID: 168280119

Max Phase: Preclinical

Molecular Formula: C24H35N7O2S

Molecular Weight: 485.66

Names and Identifiers

Canonical SMILES:  Nc1nc(NCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccccc2n1

Standard InChI:  InChI=1S/C24H35N7O2S/c25-23-28-17-10-4-3-9-16(17)22(31-23)27-14-8-2-1-7-13-26-20(32)12-6-5-11-19-21-18(15-34-19)29-24(33)30-21/h3-4,9-10,18-19,21H,1-2,5-8,11-15H2,(H,26,32)(H2,29,30,33)(H3,25,27,28,31)/t18-,19-,21-/m0/s1

Standard InChI Key:  KGTQKLNGKSIFIW-ZJOUEHCJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5190517

   ---

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: 485.66

Molecular Weight (Monoisotopic): 485.2573

AlogP: 3.03

#Rotatable Bonds: 13

Polar Surface Area: 134.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.49

CX Basic pKa: 7.18

CX LogP: 2.37

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: -0.83

References

1. Wang FC, Peng B, Ren TT, Liu SP, Du JR, Chen ZH, Zhang TT, Gu X, Li M, Cao SL, Xu X..  (2022)  A 1,2,3-Triazole Derivative of Quinazoline Exhibits Antitumor Activity by Tethering RNF168 to SQSTM1/P62.,  65  (22.0): [PMID:36331508] [10.1021/acs.jmedchem.2c00432]

Source

Source(1):

• Scientific Literature