N4-(3-Allyl-2-methyl-3H-benzimidazol-5-yl)-N2-(3-allyl-2-methyl-3H-benzimidazol-5-yl)-quinazolin-2,4-diamine

ID: ALA3116068

PubChem CID: 73212770

Max Phase: Preclinical

Molecular Formula: C30H28N8

Molecular Weight: 500.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCn1c(C)nc2ccc(Nc3nc(Nc4ccc5nc(C)n(CC=C)c5c4)c4ccccc4n3)cc21

Standard InChI:  InChI=1S/C30H28N8/c1-5-15-37-19(3)31-25-13-11-21(17-27(25)37)33-29-23-9-7-8-10-24(23)35-30(36-29)34-22-12-14-26-28(18-22)38(16-6-2)20(4)32-26/h5-14,17-18H,1-2,15-16H2,3-4H3,(H2,33,34,35,36)

Standard InChI Key:  MGNSXLDUCHFULH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.6584  -12.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9643   -9.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2666  -10.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  0
  4  5  2  0
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  9 10  1  0
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  5 10  1  0
  2 11  1  0
  4 12  1  0
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 25 26  1  0
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 28 29  1  0
 25 29  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 27 30  2  0
 25 34  1  0
 35 36  1  0
 36 37  2  0
 26 35  1  0
 12 31  1  0
 24 38  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3116068

   2-N,4-N-bis(2-methyl-3-prop-2-enylbenzimidazol-5-yl)quinazoline-2,4-diamine

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: 500.61

Molecular Weight (Monoisotopic): 500.2437

AlogP: 6.81

#Rotatable Bonds: 8

Polar Surface Area: 85.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.93

CX Basic pKa: 6.96

CX LogP: 6.31

CX LogD: 6.17

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -1.20

References

1. Paul K, Sharma A, Luxami V..  (2014)  Synthesis and in vitro antitumor evaluation of primary amine substituted quinazoline linked benzimidazole.,  24  (2): [PMID:24360999] [10.1016/j.bmcl.2013.12.005]

Source

Source(1):

• Scientific Literature