NPASS drugs

Drug Information

Drug ID:	NPD5793
Drug Name:	SKF-106610
Molecular Formula:	C23H44N2
Canonical SMILES:	CCCC1(CCC)CCC2(CC1)CCN(C2)CCCN1CCCCC1
Standard InCHI:	InChI=1S/C23H44N2/c1-3-9-22(10-4-2)11-13-23(14-12-22)15-20-25(21-23)19-8-18-24-16-6-5-7-17-24/h3-21H2,1-2H3
Standard InCHIKey:	FPYDSYNEQOHKET-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5793

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	173
0.1-0.2	14708
0.2-0.3	13182
0.3-0.4	2501
0.4-0.5	254
0.5-0.6	57
0.6-0.7	14
0.7-0.8	1
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7885	NPC201713
Remote Similarity	0.6939	NPC471575
Remote Similarity	0.6939	NPC471440
Remote Similarity	0.6721	NPC21781
Remote Similarity	0.6379	NPC228980
Remote Similarity	0.6379	NPC243635
Remote Similarity	0.6379	NPC151004
Remote Similarity	0.6308	NPC53276
Remote Similarity	0.6212	NPC469970
Remote Similarity	0.6038	NPC15231
Remote Similarity	0.6032	NPC231129
Remote Similarity	0.6027	NPC7214
Remote Similarity	0.6	NPC473442
Remote Similarity	0.6	NPC120167
Remote Similarity	0.6	NPC472828
Remote Similarity	0.5942	NPC271640
Remote Similarity	0.5938	NPC82919
Remote Similarity	0.5897	NPC171639
Remote Similarity	0.5862	NPC153803
Remote Similarity	0.5857	NPC124384
Remote Similarity	0.5857	NPC245223
Remote Similarity	0.5769	NPC166030
Remote Similarity	0.5769	NPC326791
Remote Similarity	0.5753	NPC17770
Remote Similarity	0.5694	NPC21773
Remote Similarity	0.5694	NPC265789
Remote Similarity	0.5641	NPC118329
Remote Similarity	0.5641	NPC152039
Remote Similarity	0.5641	NPC474122
Remote Similarity	0.56	NPC25110

Drug Structure

NPD5793 OpenBabel08211708292D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.4277 -3.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5142 -4.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 -3.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 -4.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 -3.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 -4.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 -2.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -3.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 24 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013368
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	348.35
ALogP	-1.639
MLogP	3.77
XLogP	7.093
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	6.48
RO5 Violation	1