NPASS drugs

Drug Information

Drug ID:	NPD5274
Drug Name:
Molecular Formula:	C22H30N6OS
Canonical SMILES:	O=C(N1CSCC1)[C@H]1NC[C@H](C1)N1CCN(CC1)c1cc(nn1c1ccccc1)C
Standard InCHI:	InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1
Standard InCHIKey:	WGRQANOPCQRCME-PMACEKPBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5274

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	829
0.1-0.2	11342
0.2-0.3	13571
0.3-0.4	2012
0.4-0.5	1919
0.5-0.6	1090
0.6-0.7	127
0.7-0.8	0
0.8-0.85	0
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

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Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6888	NPC314281
Remote Similarity	0.6888	NPC40530
Remote Similarity	0.6882	NPC120070
Remote Similarity	0.6839	NPC226835
Remote Similarity	0.6839	NPC476421
Remote Similarity	0.6839	NPC28096
Remote Similarity	0.6839	NPC227489
Remote Similarity	0.6818	NPC19170
Remote Similarity	0.6804	NPC161861
Remote Similarity	0.6749	NPC210123

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Drug Structure

NPD5274 OpenBabel08211706322D 31 35 0 0 1 0 0 0 0 0999 V2000 -1.7601 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0516 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7152 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1266 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1266 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8492 -1.4901 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 6.8311 -2.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4584 -1.3209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 0.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 27 1 0 0 0 0 16 30 1 0 0 0 0 17 24 2 0 0 0 0 18 28 1 0 0 0 0 19 14 1 6 0 0 0 19 25 1 0 0 0 0 20 22 1 6 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 23 31 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002927
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11949652
ChEBI
CAS Number

Drug Properties

Molecular Weight	426.22
ALogP	-0.3943
MLogP	3
XLogP	2.598
HDA	7
HBD	1
Rotatable Bonds	6
TPSA	81.42
RO5 Violation	0