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

ID: ALA5201307

PubChem CID: 168290888

Max Phase: Preclinical

Molecular Formula: C35H46N10O5S

Molecular Weight: 718.89

Names and Identifiers

Canonical SMILES:  COc1cc(-n2cc(-c3ccc4nc(N)nc(NCCCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)c4c3)nn2)cc(OC)c1OC

Standard InChI:  InChI=1S/C35H46N10O5S/c1-48-27-17-22(18-28(49-2)32(27)50-3)45-19-25(43-44-45)21-12-13-24-23(16-21)33(42-34(36)39-24)38-15-9-5-4-8-14-37-30(46)11-7-6-10-29-31-26(20-51-29)40-35(47)41-31/h12-13,16-19,26,29,31H,4-11,14-15,20H2,1-3H3,(H,37,46)(H2,40,41,47)(H3,36,38,39,42)/t26-,29-,31-/m0/s1

Standard InChI Key:  WUSWWESEOMUGJH-CRFLUJQRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5201307

   ---

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: 718.89

Molecular Weight (Monoisotopic): 718.3373

AlogP: 4.30

#Rotatable Bonds: 18

Polar Surface Area: 192.46

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.49

CX Basic pKa: 7.09

CX LogP: 3.64

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.07

Np Likeness Score: -0.91

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