NPASS drugs

Drug Information

Drug ID:	NPD7160
Drug Name:	Plerixafor
Molecular Formula:	C28H54N8
Canonical SMILES:	C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
Standard InCHI:	InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
Standard InCHIKey:	YIQPUIGJQJDJOS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7160

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	360
0.1-0.2	3212
0.2-0.3	12291
0.3-0.4	10878
0.4-0.5	3302
0.5-0.6	740
0.6-0.7	80
0.7-0.8	24
0.8-0.85	3
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	0.8315	NPC169016
Intermediate Similarity	0.8256	NPC12857
Intermediate Similarity	0.8023	NPC271642
Intermediate Similarity	0.7935	NPC258046
Intermediate Similarity	0.7907	NPC98976
Intermediate Similarity	0.7816	NPC139658
Intermediate Similarity	0.7653	NPC329430
Intermediate Similarity	0.7647	NPC219246
Intermediate Similarity	0.7609	NPC119677
Intermediate Similarity	0.7576	NPC471319
Intermediate Similarity	0.7576	NPC471320
Intermediate Similarity	0.7551	NPC469330
Intermediate Similarity	0.7528	NPC98269
Intermediate Similarity	0.7528	NPC325662
Intermediate Similarity	0.75	NPC276699
Intermediate Similarity	0.7442	NPC229235
Intermediate Similarity	0.7419	NPC104070
Intermediate Similarity	0.7333	NPC290638
Intermediate Similarity	0.73	NPC108339
Intermediate Similarity	0.7204	NPC231986
Intermediate Similarity	0.72	NPC322040
Intermediate Similarity	0.72	NPC7067
Intermediate Similarity	0.7191	NPC112609
Intermediate Similarity	0.7191	NPC122327
Intermediate Similarity	0.7191	NPC113000
Intermediate Similarity	0.7172	NPC470926
Intermediate Similarity	0.7	NPC299134
Remote Similarity	0.6979	NPC133162
Remote Similarity	0.693	NPC313673
Remote Similarity	0.6887	NPC291610
Remote Similarity	0.6852	NPC474695
Remote Similarity	0.6729	NPC239854
Remote Similarity	0.6703	NPC244738
Remote Similarity	0.6696	NPC101139
Remote Similarity	0.6639	NPC475915
Remote Similarity	0.66	NPC473031
Remote Similarity	0.66	NPC305602
Remote Similarity	0.66	NPC17497
Remote Similarity	0.66	NPC60408
Remote Similarity	0.6569	NPC471307
Remote Similarity	0.6569	NPC209764
Remote Similarity	0.6569	NPC74936
Remote Similarity	0.6569	NPC141139
Remote Similarity	0.6569	NPC159178
Remote Similarity	0.6569	NPC78041
Remote Similarity	0.6569	NPC121872
Remote Similarity	0.6531	NPC474088
Remote Similarity	0.6518	NPC77294
Remote Similarity	0.6471	NPC470877
Remote Similarity	0.6455	NPC469974
Remote Similarity	0.6442	NPC473661
Remote Similarity	0.6441	NPC313449
Remote Similarity	0.6436	NPC262295
Remote Similarity	0.6381	NPC471309
Remote Similarity	0.6364	NPC134825
Remote Similarity	0.633	NPC474582
Remote Similarity	0.6311	NPC173991
Remote Similarity	0.6279	NPC8235
Remote Similarity	0.625	NPC313362
Remote Similarity	0.625	NPC191444
Remote Similarity	0.625	NPC473418
Remote Similarity	0.624	NPC252794
Remote Similarity	0.623	NPC71684
Remote Similarity	0.6228	NPC164802
Remote Similarity	0.6214	NPC30445
Remote Similarity	0.6214	NPC111233
Remote Similarity	0.619	NPC145754
Remote Similarity	0.6176	NPC203076
Remote Similarity	0.6172	NPC126458
Remote Similarity	0.6161	NPC275467
Remote Similarity	0.6154	NPC176858
Remote Similarity	0.614	NPC434
Remote Similarity	0.614	NPC79618
Remote Similarity	0.6136	NPC54368
Remote Similarity	0.6136	NPC248705
Remote Similarity	0.6136	NPC210849
Remote Similarity	0.6126	NPC327226
Remote Similarity	0.6118	NPC149436
Remote Similarity	0.6117	NPC471638
Remote Similarity	0.6116	NPC320656
Remote Similarity	0.6111	NPC25565
Remote Similarity	0.6111	NPC198023
Remote Similarity	0.6102	NPC296163
Remote Similarity	0.6087	NPC302790
Remote Similarity	0.6078	NPC229477
Remote Similarity	0.6075	NPC474974
Remote Similarity	0.6071	NPC474430
Remote Similarity	0.6067	NPC22786
Remote Similarity	0.6061	NPC475289
Remote Similarity	0.6061	NPC475573
Remote Similarity	0.6058	NPC12429
Remote Similarity	0.6055	NPC472258
Remote Similarity	0.6055	NPC475439
Remote Similarity	0.6055	NPC473501
Remote Similarity	0.6047	NPC269586
Remote Similarity	0.6047	NPC198841
Remote Similarity	0.6044	NPC178527
Remote Similarity	0.6033	NPC192209
Remote Similarity	0.6031	NPC316104
Remote Similarity	0.6031	NPC162417
Remote Similarity	0.6019	NPC256452
Remote Similarity	0.6018	NPC226778
Remote Similarity	0.6018	NPC304761
Remote Similarity	0.6018	NPC147000
Remote Similarity	0.6018	NPC150254
Remote Similarity	0.6	NPC50266
Remote Similarity	0.6	NPC88566
Remote Similarity	0.5981	NPC108800
Remote Similarity	0.5977	NPC120441
Remote Similarity	0.5977	NPC65873
Remote Similarity	0.5977	NPC212114
Remote Similarity	0.5977	NPC300345
Remote Similarity	0.5965	NPC67043
Remote Similarity	0.5965	NPC476198
Remote Similarity	0.5952	NPC22746
Remote Similarity	0.595	NPC239357
Remote Similarity	0.595	NPC470544
Remote Similarity	0.5941	NPC14326
Remote Similarity	0.593	NPC277704
Remote Similarity	0.5929	NPC471317
Remote Similarity	0.5929	NPC202613
Remote Similarity	0.5929	NPC471310
Remote Similarity	0.5926	NPC291070
Remote Similarity	0.5926	NPC246757
Remote Similarity	0.5913	NPC473498
Remote Similarity	0.5909	NPC114327
Remote Similarity	0.5909	NPC141050
Remote Similarity	0.5909	NPC36357
Remote Similarity	0.5902	NPC470545
Remote Similarity	0.5897	NPC24777
Remote Similarity	0.5888	NPC245259
Remote Similarity	0.5882	NPC474584
Remote Similarity	0.5876	NPC301874
Remote Similarity	0.5872	NPC20142
Remote Similarity	0.5872	NPC58674
Remote Similarity	0.5872	NPC215351
Remote Similarity	0.5856	NPC322598
Remote Similarity	0.5854	NPC470546
Remote Similarity	0.5854	NPC264580
Remote Similarity	0.5843	NPC147062
Remote Similarity	0.5843	NPC169110
Remote Similarity	0.5841	NPC329375
Remote Similarity	0.5833	NPC54269
Remote Similarity	0.5833	NPC187036
Remote Similarity	0.5827	NPC222466
Remote Similarity	0.5826	NPC143516
Remote Similarity	0.5816	NPC110264
Remote Similarity	0.581	NPC53492
Remote Similarity	0.5806	NPC267443
Remote Similarity	0.5806	NPC6107
Remote Similarity	0.5798	NPC275410
Remote Similarity	0.5794	NPC172128
Remote Similarity	0.5794	NPC78154
Remote Similarity	0.5789	NPC271732
Remote Similarity	0.5785	NPC246904
Remote Similarity	0.5785	NPC113099
Remote Similarity	0.5781	NPC27740
Remote Similarity	0.5781	NPC101719
Remote Similarity	0.5781	NPC79698
Remote Similarity	0.578	NPC71140
Remote Similarity	0.5778	NPC238023
Remote Similarity	0.5778	NPC150196
Remote Similarity	0.5778	NPC135924
Remote Similarity	0.5778	NPC246588
Remote Similarity	0.5778	NPC310758
Remote Similarity	0.5776	NPC45033
Remote Similarity	0.5776	NPC474973
Remote Similarity	0.5776	NPC130898
Remote Similarity	0.5776	NPC327481
Remote Similarity	0.5776	NPC471447
Remote Similarity	0.5776	NPC474804
Remote Similarity	0.5769	NPC3210
Remote Similarity	0.5766	NPC311242
Remote Similarity	0.5766	NPC122493
Remote Similarity	0.5766	NPC10781
Remote Similarity	0.5766	NPC293628
Remote Similarity	0.5761	NPC155172
Remote Similarity	0.5761	NPC32312
Remote Similarity	0.576	NPC476990
Remote Similarity	0.576	NPC326232
Remote Similarity	0.576	NPC200964
Remote Similarity	0.5752	NPC214200
Remote Similarity	0.5752	NPC29601
Remote Similarity	0.5752	NPC228400
Remote Similarity	0.5741	NPC226438
Remote Similarity	0.5739	NPC88267
Remote Similarity	0.5739	NPC113326
Remote Similarity	0.5739	NPC224610
Remote Similarity	0.5739	NPC194390
Remote Similarity	0.5738	NPC288232
Remote Similarity	0.5736	NPC322433
Remote Similarity	0.5736	NPC245244
Remote Similarity	0.5736	NPC146373
Remote Similarity	0.5736	NPC318965
Remote Similarity	0.5736	NPC166424
Remote Similarity	0.573	NPC64270
Remote Similarity	0.5729	NPC125144
Remote Similarity	0.5729	NPC121708
Remote Similarity	0.5727	NPC161972
Remote Similarity	0.5727	NPC303045

Drug Structure

NPD7160 OpenBabel08211711362D 42 44 0 0 0 0 0 0 0 0999 V2000 -4.0376 0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 6.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 1.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 6.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 2.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5208 4.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 6.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2808 3.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 6.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 -1.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 -0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 2.7225 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 4.3301 1.5000 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 2.2470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 6.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5208 5.2470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 -1.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 4.2470 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 4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7579 2.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 4.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4957 5.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 -1.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 4.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 14 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 27 2 0 0 0 0 6 8 2 0 0 0 0 6 27 1 0 0 0 0 7 28 2 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 27 1 0 0 0 0 25 35 1 0 0 0 0 26 28 1 0 0 0 0 26 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000922; DCL000041
DrugBank	DB06809
ChEMBL	CHEMBL18442
IUPHAR/BPS	844
PharmaGKB	PA165958410
KEGG Drug	D08971
PubChem CID	65015; 65014
ChEBI	125354
CAS Number	110078-46-1

Drug Properties

Molecular Weight	502.45
ALogP	-3.4392
MLogP	3.66
XLogP	0.576
HDA	8
HBD	6
Rotatable Bonds	4
TPSA	78.66
RO5 Violation	1