NPASS drugs

Drug Information

Drug ID:	NPD4834
Drug Name:	SKF-105685
Molecular Formula:	C21H42N2
Canonical SMILES:	CCCC1(CCC2(CC1)CCN(C2)CCCN(C)C)C(CC)C
Standard InCHI:	InChI=1S/C21H42N2/c1-6-9-21(19(3)7-2)12-10-20(11-13-21)14-17-23(18-20)16-8-15-22(4)5/h19H,6-18H2,1-5H3
Standard InCHIKey:	BLWNEWGVEXCTIT-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4834

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	187
0.1-0.2	14244
0.2-0.3	12706
0.3-0.4	3343
0.4-0.5	331
0.5-0.6	62
0.6-0.7	15
0.7-0.8	1
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8039	NPC201713
Intermediate Similarity	0.7119	NPC21781
Remote Similarity	0.6667	NPC53276
Remote Similarity	0.6562	NPC469970
Remote Similarity	0.6471	NPC15231
Remote Similarity	0.64	NPC471440
Remote Similarity	0.64	NPC471575
Remote Similarity	0.6379	NPC472828
Remote Similarity	0.6338	NPC7214
Remote Similarity	0.6324	NPC120167
Remote Similarity	0.6324	NPC473442
Remote Similarity	0.6269	NPC271640
Remote Similarity	0.625	NPC153803
Remote Similarity	0.6176	NPC245223
Remote Similarity	0.6176	NPC124384
Remote Similarity	0.6	NPC265789
Remote Similarity	0.6	NPC21773
Remote Similarity	0.5932	NPC243635
Remote Similarity	0.5932	NPC151004
Remote Similarity	0.5932	NPC228980
Remote Similarity	0.5921	NPC152039
Remote Similarity	0.5921	NPC118329
Remote Similarity	0.5921	NPC474122
Remote Similarity	0.589	NPC25110
Remote Similarity	0.5882	NPC473035
Remote Similarity	0.5882	NPC326791
Remote Similarity	0.5882	NPC166030
Remote Similarity	0.5873	NPC231129
Remote Similarity	0.5833	NPC475272
Remote Similarity	0.5833	NPC476904
Remote Similarity	0.5781	NPC82919
Remote Similarity	0.5769	NPC171639
Remote Similarity	0.5758	NPC472544
Remote Similarity	0.5753	NPC125828
Remote Similarity	0.5714	NPC329782
Remote Similarity	0.5667	NPC212905
Remote Similarity	0.5641	NPC472312
Remote Similarity	0.5606	NPC219621

Drug Structure

NPD4834 OpenBabel08211705272D 23 24 0 0 1 0 0 0 0 0999 V2000 -5.8147 -0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 -3.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 -0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 -2.2024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3147 -1.3364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8025 -2.0361 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 6 1 0 0 0 0 2 7 1 0 0 0 0 3 19 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004088
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	322.33
ALogP	-0.5226
MLogP	3.55
XLogP	6.737
HDA	2
HBD	0
Rotatable Bonds	13
TPSA	6.48
RO5 Violation	1