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5-Chloro-N4-(4-methoxyphenyl)-N4,2-dimethyl-N6-propylpyrimidine-4,6-diamine
ID: ALA5279905
Max Phase: Preclinical
Molecular Formula: C16H21ClN4O
Molecular Weight: 320.82
Associated Items:
Names and Identifiers
Canonical SMILES: CCCNc1nc(C)nc(N(C)c2ccc(OC)cc2)c1Cl
Standard InChI: InChI=1S/C16H21ClN4O/c1-5-10-18-15-14(17)16(20-11(2)19-15)21(3)12-6-8-13(22-4)9-7-12/h6-9H,5,10H2,1-4H3,(H,18,19,20)
Standard InChI Key: WTEXGNGKKMZFAK-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
0.7146 0.2010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7184 0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 -0.2281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4214 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -1.4645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0099 -1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 -1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 -2.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 -2.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 -1.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7244 1.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 1.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0129 1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 2.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0215 2.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1304 2.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
2 7 2 0
6 7 1 0
7 8 1 0
9 8 1 0
9 10 1 0
10 11 1 0
12 5 1 0
3 13 1 0
14 13 1 0
15 13 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
15 20 1 0
21 18 1 0
22 21 1 0
M END
Associated Targets(Human)
Associated Targets(non-human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 320.82 | Molecular Weight (Monoisotopic): 320.1404 | AlogP: 4.04 | #Rotatable Bonds: 6 |
Polar Surface Area: 50.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 5.53 | CX LogP: 4.11 | CX LogD: 4.10 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -1.36 |
References
1. Choudhary S, Kaku K, Robles AJ, Hamel E, Mooberry SL, Gangjee A.. (2023) Simple monocyclic pyrimidine analogs as microtubule targeting agents binding to the colchicine site., 82 [PMID:36889150] [10.1016/j.bmc.2023.117217] |