NPASS drugs

Drug Information

Drug ID:	NPD7307
Drug Name:	maraviroc
Molecular Formula:	C29H41F2N5O
Canonical SMILES:	OC(=N[C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1CC(C2)n1c(C)nnc1C(C)C)C1CCC(CC1)(F)F
Standard InCHI:	InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1
Standard InCHIKey:	GSNHKUDZZFZSJB-HLMSNRGBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7307

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	247
0.1-0.2	1520
0.2-0.3	10830
0.3-0.4	13479
0.4-0.5	3918
0.5-0.6	880
0.6-0.7	16
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6623	NPC52764
Remote Similarity	0.6568	NPC469975
Remote Similarity	0.6143	NPC471309
Remote Similarity	0.6056	NPC25565
Remote Similarity	0.6043	NPC209764
Remote Similarity	0.6043	NPC121872
Remote Similarity	0.6043	NPC471307
Remote Similarity	0.6043	NPC78041
Remote Similarity	0.6043	NPC74936
Remote Similarity	0.6043	NPC159178
Remote Similarity	0.6043	NPC141139
Remote Similarity	0.6039	NPC470544
Remote Similarity	0.6014	NPC473501
Remote Similarity	0.6014	NPC475439
Remote Similarity	0.6014	NPC311242
Remote Similarity	0.6	NPC470545
Remote Similarity	0.5988	NPC473322
Remote Similarity	0.5971	NPC470877
Remote Similarity	0.5965	NPC314114
Remote Similarity	0.5963	NPC477937
Remote Similarity	0.5962	NPC470546
Remote Similarity	0.5951	NPC200589
Remote Similarity	0.5924	NPC476686
Remote Similarity	0.5924	NPC476688
Remote Similarity	0.5924	NPC105758
Remote Similarity	0.5917	NPC243162
Remote Similarity	0.5915	NPC255447
Remote Similarity	0.5892	NPC208060
Remote Similarity	0.589	NPC471311
Remote Similarity	0.589	NPC471313
Remote Similarity	0.5886	NPC476990
Remote Similarity	0.5879	NPC325479
Remote Similarity	0.5874	NPC161972
Remote Similarity	0.5874	NPC303045
Remote Similarity	0.5873	NPC477891
Remote Similarity	0.586	NPC317054
Remote Similarity	0.5854	NPC226662
Remote Similarity	0.5849	NPC202521
Remote Similarity	0.5818	NPC130309
Remote Similarity	0.5815	NPC278874
Remote Similarity	0.5813	NPC252878
Remote Similarity	0.5812	NPC472294
Remote Similarity	0.58	NPC130898
Remote Similarity	0.58	NPC474973
Remote Similarity	0.58	NPC474804
Remote Similarity	0.5799	NPC132636
Remote Similarity	0.5778	NPC129721
Remote Similarity	0.5776	NPC6975
Remote Similarity	0.5776	NPC46427
Remote Similarity	0.5773	NPC472289
Remote Similarity	0.5772	NPC194390
Remote Similarity	0.5772	NPC113326
Remote Similarity	0.5772	NPC88267
Remote Similarity	0.5772	NPC224610
Remote Similarity	0.5756	NPC71238
Remote Similarity	0.5754	NPC120070
Remote Similarity	0.575	NPC71684
Remote Similarity	0.5749	NPC287401
Remote Similarity	0.5749	NPC324611
Remote Similarity	0.5733	NPC143516
Remote Similarity	0.5724	NPC471320
Remote Similarity	0.5724	NPC471319
Remote Similarity	0.5722	NPC324850
Remote Similarity	0.5707	NPC144114
Remote Similarity	0.5707	NPC280638
Remote Similarity	0.5705	NPC33742
Remote Similarity	0.5704	NPC172128
Remote Similarity	0.5691	NPC469938
Remote Similarity	0.5691	NPC189812
Remote Similarity	0.5691	NPC329688
Remote Similarity	0.5687	NPC200964
Remote Similarity	0.5679	NPC283130
Remote Similarity	0.5679	NPC328683
Remote Similarity	0.5673	NPC54981
Remote Similarity	0.5673	NPC242923
Remote Similarity	0.5664	NPC226438
Remote Similarity	0.5661	NPC472122
Remote Similarity	0.5661	NPC24594
Remote Similarity	0.5655	NPC108339
Remote Similarity	0.5655	NPC471322
Remote Similarity	0.5652	NPC78375
Remote Similarity	0.5652	NPC476446
Remote Similarity	0.5652	NPC469813
Remote Similarity	0.5641	NPC276949
Remote Similarity	0.5641	NPC35850
Remote Similarity	0.564	NPC62995
Remote Similarity	0.5632	NPC326575
Remote Similarity	0.5628	NPC255229
Remote Similarity	0.5628	NPC73655
Remote Similarity	0.5628	NPC81229
Remote Similarity	0.5621	NPC267237
Remote Similarity	0.5621	NPC164802
Remote Similarity	0.5615	NPC164664
Remote Similarity	0.5613	NPC238945
Remote Similarity	0.5607	NPC168861
Remote Similarity	0.5602	NPC111428
Remote Similarity	0.5602	NPC130570
Remote Similarity	0.56	NPC471310
Remote Similarity	0.56	NPC471317

Drug Structure

NPD7307 OpenBabel08211711362D 38 42 0 0 1 0 0 0 0 0999 V2000 1.6304 2.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 2.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 -1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 -0.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 -0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 -1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 2.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 -2.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -0.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 1.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 -0.8171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7702 -2.1261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1154 -0.8753 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0080 -1.0036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7875 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 2.2656 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 3.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 -0.5968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -0.9257 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 0.1809 -1.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 1.7989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 14 29 1 0 0 0 0 15 29 1 0 0 0 0 16 35 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 33 2 0 0 0 0 20 36 1 0 0 0 0 21 26 1 0 0 0 0 22 28 1 0 0 0 0 23 9 1 6 0 0 0 23 35 1 0 0 0 0 24 10 1 6 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 26 13 1 1 0 0 0 26 32 1 0 0 0 0 27 34 2 0 0 0 0 27 36 1 0 0 0 0 28 32 2 3 0 0 0 28 37 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000308; DNC004825
DrugBank
ChEMBL
IUPHAR/BPS	806
PharmaGKB
KEGG Drug
PubChem CID	3002977
ChEBI
CAS Number

Drug Properties

Molecular Weight	513.33
ALogP	-0.891
MLogP	3.77
XLogP	7.914
HDA	6
HBD	1
Rotatable Bonds	14
TPSA	66.54
RO5 Violation	1