NPASS drugs

Drug Information

Drug ID:	NPD541
Drug Name:
Molecular Formula:	C11H15Cl2N5
Canonical SMILES:	N=C(Nc1ccc(c(c1)Cl)Cl)NC(=N)NC(C)C
Standard InCHI:	InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)
Standard InCHIKey:	ISZNZKHCRKXXAU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD541

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	1911
0.1-0.2	11257
0.2-0.3	12591
0.3-0.4	3752
0.4-0.5	1204
0.5-0.6	160
0.6-0.7	11
0.7-0.8	3
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8793	NPC125416
Intermediate Similarity	0.7232	NPC240134
Intermediate Similarity	0.7034	NPC317642
Intermediate Similarity	0.7	NPC134825
Remote Similarity	0.6838	NPC469949
Remote Similarity	0.6803	NPC474430
Remote Similarity	0.6538	NPC314141
Remote Similarity	0.6435	NPC229477
Remote Similarity	0.6429	NPC321053
Remote Similarity	0.6172	NPC313362
Remote Similarity	0.6056	NPC252794
Remote Similarity	0.6047	NPC313810
Remote Similarity	0.6032	NPC316435
Remote Similarity	0.6014	NPC145754
Remote Similarity	0.6	NPC297532
Remote Similarity	0.5982	NPC301874
Remote Similarity	0.5942	NPC320656
Remote Similarity	0.5938	NPC291610
Remote Similarity	0.5909	NPC271732
Remote Similarity	0.5909	NPC77294
Remote Similarity	0.5887	NPC469330
Remote Similarity	0.58	NPC325599
Remote Similarity	0.5776	NPC476464
Remote Similarity	0.5743	NPC476687
Remote Similarity	0.5743	NPC476685
Remote Similarity	0.5743	NPC476689
Remote Similarity	0.5736	NPC326792
Remote Similarity	0.5725	NPC288232
Remote Similarity	0.5678	NPC307456
Remote Similarity	0.5672	NPC164802
Remote Similarity	0.5672	NPC302790
Remote Similarity	0.5669	NPC204141
Remote Similarity	0.5658	NPC216159
Remote Similarity	0.5645	NPC92689
Remote Similarity	0.5643	NPC313449
Remote Similarity	0.5635	NPC322040
Remote Similarity	0.5634	NPC317564
Remote Similarity	0.5621	NPC125746
Remote Similarity	0.5614	NPC66775
Remote Similarity	0.5606	NPC328877

Drug Structure

NPD541 OpenBabel08201723202D 23 23 0 0 0 0 0 0 0 0999 V2000 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001464
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9571037
ChEBI
CAS Number

Drug Properties

Molecular Weight	287.07
ALogP	1.1131
MLogP	1.9
XLogP	3.865
HDA	5
HBD	5
Rotatable Bonds	10
TPSA	83.79
RO5 Violation	0