NPASS drugs

Drug Information

Drug ID:	NPD5365
Drug Name:	SQ109
Molecular Formula:	C22H38N2
Canonical SMILES:	C/C(=CCNCCNC1C2CC3CC1CC(C2)C3)/CCC=C(C)C
Standard InCHI:	InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+
Standard InCHIKey:	JFIBVDBTCDTBRH-REZTVBANSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD5365

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	163
0.1-0.2	2106
0.2-0.3	17715
0.3-0.4	9492
0.4-0.5	1168
0.5-0.6	185
0.6-0.7	47
0.7-0.8	13
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	0.8052	NPC211322
Intermediate Similarity	0.775	NPC472312
Intermediate Similarity	0.7722	NPC12035
Intermediate Similarity	0.7625	NPC329782
Intermediate Similarity	0.7625	NPC118329
Intermediate Similarity	0.7625	NPC152039
Intermediate Similarity	0.7465	NPC472544
Intermediate Similarity	0.7195	NPC474122
Intermediate Similarity	0.7143	NPC21773
Intermediate Similarity	0.7143	NPC265789
Intermediate Similarity	0.7059	NPC24733
Intermediate Similarity	0.7	NPC174803
Intermediate Similarity	0.7	NPC259989
Intermediate Similarity	0.7	NPC7214
Remote Similarity	0.6962	NPC476904
Remote Similarity	0.6944	NPC317778
Remote Similarity	0.6706	NPC283277
Remote Similarity	0.6705	NPC43308
Remote Similarity	0.6667	NPC324944
Remote Similarity	0.663	NPC476754
Remote Similarity	0.6628	NPC171639
Remote Similarity	0.6591	NPC157479
Remote Similarity	0.6552	NPC116881
Remote Similarity	0.6552	NPC57163
Remote Similarity	0.6528	NPC173815
Remote Similarity	0.6522	NPC476752
Remote Similarity	0.6522	NPC476753
Remote Similarity	0.6512	NPC215474
Remote Similarity	0.65	NPC476329
Remote Similarity	0.6484	NPC84171
Remote Similarity	0.6477	NPC147513
Remote Similarity	0.6463	NPC125828
Remote Similarity	0.6447	NPC476559
Remote Similarity	0.6438	NPC231129
Remote Similarity	0.64	NPC219621
Remote Similarity	0.6389	NPC318036
Remote Similarity	0.6364	NPC469970
Remote Similarity	0.6351	NPC82919
Remote Similarity	0.6329	NPC271640
Remote Similarity	0.6327	NPC58200
Remote Similarity	0.625	NPC21667
Remote Similarity	0.625	NPC138409
Remote Similarity	0.625	NPC184919
Remote Similarity	0.6234	NPC53276
Remote Similarity	0.619	NPC476308
Remote Similarity	0.6111	NPC152684
Remote Similarity	0.6104	NPC145715
Remote Similarity	0.6082	NPC474164
Remote Similarity	0.6081	NPC470369
Remote Similarity	0.6081	NPC470370
Remote Similarity	0.6076	NPC37792
Remote Similarity	0.6044	NPC166458
Remote Similarity	0.6042	NPC119225
Remote Similarity	0.6042	NPC476261
Remote Similarity	0.6042	NPC470382
Remote Similarity	0.6042	NPC471635
Remote Similarity	0.6042	NPC25033
Remote Similarity	0.6026	NPC473959
Remote Similarity	0.6023	NPC90150
Remote Similarity	0.6	NPC476135
Remote Similarity	0.6	NPC471867
Remote Similarity	0.5976	NPC472543
Remote Similarity	0.596	NPC135799
Remote Similarity	0.5934	NPC311769
Remote Similarity	0.5934	NPC182106
Remote Similarity	0.5918	NPC167419
Remote Similarity	0.5914	NPC259252
Remote Similarity	0.5905	NPC472313
Remote Similarity	0.5867	NPC474457
Remote Similarity	0.5865	NPC159367
Remote Similarity	0.5857	NPC106990
Remote Similarity	0.5844	NPC311809
Remote Similarity	0.5842	NPC176012
Remote Similarity	0.5825	NPC230677
Remote Similarity	0.5814	NPC25110
Remote Similarity	0.5794	NPC474452
Remote Similarity	0.5789	NPC472830
Remote Similarity	0.5765	NPC78562
Remote Similarity	0.5765	NPC473588
Remote Similarity	0.5761	NPC75810
Remote Similarity	0.5758	NPC15231
Remote Similarity	0.5743	NPC118275
Remote Similarity	0.5714	NPC21781
Remote Similarity	0.5714	NPC474455
Remote Similarity	0.5714	NPC474454
Remote Similarity	0.5714	NPC472827
Remote Similarity	0.5714	NPC474420
Remote Similarity	0.5714	NPC329430
Remote Similarity	0.5701	NPC474459
Remote Similarity	0.5701	NPC79238
Remote Similarity	0.5699	NPC56107
Remote Similarity	0.5682	NPC475363
Remote Similarity	0.5682	NPC473972
Remote Similarity	0.5682	NPC473971
Remote Similarity	0.5679	NPC474456
Remote Similarity	0.5673	NPC233256
Remote Similarity	0.5673	NPC195841
Remote Similarity	0.5667	NPC257962
Remote Similarity	0.5658	NPC474415
Remote Similarity	0.5658	NPC475696
Remote Similarity	0.5658	NPC474528
Remote Similarity	0.5634	NPC22765
Remote Similarity	0.5618	NPC57599
Remote Similarity	0.561	NPC477460
Remote Similarity	0.561	NPC76869
Remote Similarity	0.5604	NPC471868
Remote Similarity	0.56	NPC469770

Drug Structure

NPD5365 OpenBabel08211706322D 26 28 0 0 1 0 0 0 0 0999 V2000 2.6045 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -1.5037 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 0.8682 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 1.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 3.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 2.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 2.5298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7992 1.1563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5063 3.3959 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5063 1.6638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0063 2.5298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6045 1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -0.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 2.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -1.5037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 16 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003852
DrugBank	DB05186
ChEMBL	CHEMBL561057
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5274428
ChEBI
CAS Number	502487-67-4

Drug Properties

Molecular Weight	330.30
ALogP	1.0196
MLogP	3.66
XLogP	5.219
HDA	2
HBD	2
Rotatable Bonds	12
TPSA	24.06
RO5 Violation	1