N4-(2-(diethylamino)ethyl)-5-iodo-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

ID: ALA4794049

Chembl Id: CHEMBL4794049

PubChem CID: 162673008

Max Phase: Preclinical

Molecular Formula: C19H28IN5O3

Molecular Weight: 501.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1I

Standard InChI:  InChI=1S/C19H28IN5O3/c1-6-25(7-2)9-8-21-18-14(20)12-22-19(24-18)23-13-10-15(26-3)17(28-5)16(11-13)27-4/h10-12H,6-9H2,1-5H3,(H2,21,22,23,24)

Standard InChI Key:  RRYMTQDPMSEIJL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4794049

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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: 501.37

Molecular Weight (Monoisotopic): 501.1237

AlogP: 3.60

#Rotatable Bonds: 11

Polar Surface Area: 80.77

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.58

CX Basic pKa: 9.25

CX LogP: 3.42

CX LogD: 1.57

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.18

References

1. Sun D,Yang Z,Zhen Y,Yang Y,Chen Y,Yuan Y,Zhang L,Zeng X,Chen L.  (2020)  Discovery of 5-bromo-4-phenoxy-N-phenylpyrimidin-2-amine derivatives as novel ULK1 inhibitors that block autophagy and induce apoptosis in non-small cell lung cancer.,  208  [PMID:32961380] [10.1016/j.ejmech.2020.112782]

Source

Source(1):

• Scientific Literature