NPASS drugs

Drug Information

Drug ID:	NPD4440
Drug Name:
Molecular Formula:	C21H22N6O
Canonical SMILES:	CCOc1nc(nc2c1[nH]c1c2ccc(c1)c1ccncc1)N1CCNCC1
Standard InCHI:	InChI=1S/C21H22N6O/c1-2-28-20-19-18(25-21(26-20)27-11-9-23-10-12-27)16-4-3-15(13-17(16)24-19)14-5-7-22-8-6-14/h3-8,13,23-24H,2,9-12H2,1H3
Standard InCHIKey:	HFGHRUCCKVYFKL-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4440

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	659
0.1-0.2	6666
0.2-0.3	7081
0.3-0.4	11877
0.4-0.5	2319
0.5-0.6	1363
0.6-0.7	848
0.7-0.8	76
0.8-0.85	1
0.85-0.9	0
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8246	NPC314954
Intermediate Similarity	0.7966	NPC30540
Intermediate Similarity	0.7936	NPC19872
Intermediate Similarity	0.7906	NPC469554
Intermediate Similarity	0.7857	NPC123976
Intermediate Similarity	0.7857	NPC167860
Intermediate Similarity	0.783	NPC101543
Intermediate Similarity	0.7748	NPC476138
Intermediate Similarity	0.7748	NPC245816
Intermediate Similarity	0.7709	NPC26679

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4440 OpenBabel08211705262D 30 34 0 0 0 0 0 0 0 0999 V2000 1.6944 -2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9039 -0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 -1.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4789 -1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 2.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 2.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9311 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 -2.0713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 2.4457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 -0.4890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 1.4679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -1.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 2.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 27 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018042
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24990553
ChEBI
CAS Number

Drug Properties

Molecular Weight	374.19
ALogP	-0.5826
MLogP	3
XLogP	2.47
HDA	6
HBD	2
Rotatable Bonds	5
TPSA	78.96
RO5 Violation	0