NPASS drugs

Drug Information

Drug ID:	NPD7170
Drug Name:	AHR-16462B
Molecular Formula:	C29H27F2N
Canonical SMILES:	Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)Cc1ccc2c(c1)cccc2
Standard InCHI:	InChI=1S/C29H27F2N/c30-27-11-7-23(8-12-27)29(24-9-13-28(31)14-10-24)25-15-17-32(18-16-25)20-21-5-6-22-3-1-2-4-26(22)19-21/h1-14,19,25,29H,15-18,20H2
Standard InCHIKey:	MTXNLGFFZJZTIC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7170

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	483
0.1-0.2	2392
0.2-0.3	8657
0.3-0.4	13577
0.4-0.5	4839
0.5-0.6	848
0.6-0.7	81
0.7-0.8	11
0.8-0.85	2
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	0.8462	NPC239854
Intermediate Similarity	0.8119	NPC470926
Intermediate Similarity	0.7714	NPC329430
Intermediate Similarity	0.7677	NPC104070
Intermediate Similarity	0.7568	NPC474695
Intermediate Similarity	0.7374	NPC315216
Intermediate Similarity	0.7374	NPC50063
Intermediate Similarity	0.7347	NPC245896
Intermediate Similarity	0.7347	NPC66270
Intermediate Similarity	0.7282	NPC258046
Intermediate Similarity	0.7212	NPC60408
Intermediate Similarity	0.7087	NPC169016
Intermediate Similarity	0.7054	NPC474582
Remote Similarity	0.6972	NPC322040
Remote Similarity	0.697	NPC271642
Remote Similarity	0.6939	NPC96835
Remote Similarity	0.6939	NPC258492
Remote Similarity	0.6931	NPC159661
Remote Similarity	0.6869	NPC307195
Remote Similarity	0.6869	NPC98976
Remote Similarity	0.6746	NPC314192
Remote Similarity	0.6733	NPC3190
Remote Similarity	0.6733	NPC249018
Remote Similarity	0.6696	NPC291610
Remote Similarity	0.6667	NPC54269
Remote Similarity	0.6667	NPC255345
Remote Similarity	0.6633	NPC72670
Remote Similarity	0.6614	NPC475915
Remote Similarity	0.6604	NPC133162
Remote Similarity	0.6566	NPC1008
Remote Similarity	0.6566	NPC158028
Remote Similarity	0.6566	NPC87099
Remote Similarity	0.6566	NPC193578
Remote Similarity	0.6566	NPC39799
Remote Similarity	0.6566	NPC135433
Remote Similarity	0.6566	NPC226999
Remote Similarity	0.6566	NPC280135
Remote Similarity	0.6509	NPC119677
Remote Similarity	0.6505	NPC12857
Remote Similarity	0.6476	NPC231986
Remote Similarity	0.6452	NPC246904
Remote Similarity	0.6417	NPC79618
Remote Similarity	0.6417	NPC434
Remote Similarity	0.6412	NPC79698
Remote Similarity	0.6378	NPC320656
Remote Similarity	0.6364	NPC246822
Remote Similarity	0.6364	NPC213570
Remote Similarity	0.6364	NPC139416
Remote Similarity	0.63	NPC251490
Remote Similarity	0.6276	NPC144863
Remote Similarity	0.6273	NPC305602
Remote Similarity	0.6273	NPC17497
Remote Similarity	0.627	NPC473573
Remote Similarity	0.625	NPC473962
Remote Similarity	0.625	NPC264580
Remote Similarity	0.6228	NPC469330
Remote Similarity	0.6214	NPC276699
Remote Similarity	0.6197	NPC470925
Remote Similarity	0.619	NPC92541
Remote Similarity	0.6176	NPC126458
Remote Similarity	0.6176	NPC1901
Remote Similarity	0.6174	NPC108339
Remote Similarity	0.6164	NPC253883
Remote Similarity	0.6164	NPC90844
Remote Similarity	0.6164	NPC95075
Remote Similarity	0.6162	NPC267443
Remote Similarity	0.6162	NPC6107
Remote Similarity	0.6154	NPC110264
Remote Similarity	0.6154	NPC139658
Remote Similarity	0.6139	NPC219246
Remote Similarity	0.6122	NPC291066
Remote Similarity	0.6119	NPC252794
Remote Similarity	0.6117	NPC299134
Remote Similarity	0.6116	NPC473418
Remote Similarity	0.6116	NPC167336
Remote Similarity	0.6107	NPC316896
Remote Similarity	0.6103	NPC124802
Remote Similarity	0.6095	NPC290638
Remote Similarity	0.6095	NPC325662
Remote Similarity	0.6095	NPC98269
Remote Similarity	0.6087	NPC471309
Remote Similarity	0.6081	NPC219162
Remote Similarity	0.6061	NPC113837
Remote Similarity	0.6061	NPC289915
Remote Similarity	0.6058	NPC259665
Remote Similarity	0.6058	NPC126859
Remote Similarity	0.6058	NPC89769
Remote Similarity	0.6036	NPC203076
Remote Similarity	0.6029	NPC40488
Remote Similarity	0.602	NPC113670
Remote Similarity	0.6019	NPC244738
Remote Similarity	0.6018	NPC298115
Remote Similarity	0.6018	NPC176858
Remote Similarity	0.6	NPC108800
Remote Similarity	0.5985	NPC9856
Remote Similarity	0.5983	NPC471320
Remote Similarity	0.5983	NPC471319
Remote Similarity	0.5982	NPC473031
Remote Similarity	0.598	NPC263385
Remote Similarity	0.598	NPC229235
Remote Similarity	0.5973	NPC206592
Remote Similarity	0.5965	NPC191444
Remote Similarity	0.596	NPC198023
Remote Similarity	0.596	NPC26601
Remote Similarity	0.596	NPC155172
Remote Similarity	0.596	NPC32312
Remote Similarity	0.5929	NPC313352
Remote Similarity	0.5923	NPC192209
Remote Similarity	0.5923	NPC313449
Remote Similarity	0.592	NPC292758
Remote Similarity	0.592	NPC65855
Remote Similarity	0.5918	NPC469735
Remote Similarity	0.5918	NPC22786
Remote Similarity	0.5918	NPC71009
Remote Similarity	0.5913	NPC220596
Remote Similarity	0.5913	NPC125226
Remote Similarity	0.5912	NPC268763
Remote Similarity	0.5912	NPC8305
Remote Similarity	0.5912	NPC66177
Remote Similarity	0.5909	NPC474088
Remote Similarity	0.5906	NPC130941
Remote Similarity	0.5897	NPC472880
Remote Similarity	0.5882	NPC76079
Remote Similarity	0.5882	NPC123323
Remote Similarity	0.5878	NPC469740
Remote Similarity	0.5877	NPC470877
Remote Similarity	0.587	NPC473417
Remote Similarity	0.5862	NPC473661
Remote Similarity	0.5859	NPC45756
Remote Similarity	0.5859	NPC187036
Remote Similarity	0.5859	NPC88566
Remote Similarity	0.5846	NPC313673
Remote Similarity	0.584	NPC302790
Remote Similarity	0.5839	NPC478079
Remote Similarity	0.5826	NPC78041
Remote Similarity	0.5826	NPC471307
Remote Similarity	0.5826	NPC74936
Remote Similarity	0.5826	NPC141139
Remote Similarity	0.5826	NPC121872
Remote Similarity	0.5826	NPC159178
Remote Similarity	0.5826	NPC209764
Remote Similarity	0.5821	NPC109151
Remote Similarity	0.5816	NPC246588
Remote Similarity	0.5816	NPC325568
Remote Similarity	0.581	NPC122327
Remote Similarity	0.581	NPC112609
Remote Similarity	0.581	NPC113000
Remote Similarity	0.5789	NPC81733
Remote Similarity	0.5789	NPC326316
Remote Similarity	0.5779	NPC244112
Remote Similarity	0.5769	NPC221864
Remote Similarity	0.575	NPC49994
Remote Similarity	0.5745	NPC313663
Remote Similarity	0.5745	NPC149379
Remote Similarity	0.5743	NPC178527
Remote Similarity	0.5743	NPC313850
Remote Similarity	0.5743	NPC116519
Remote Similarity	0.5742	NPC29647
Remote Similarity	0.5734	NPC478140
Remote Similarity	0.5732	NPC119649
Remote Similarity	0.5732	NPC271388
Remote Similarity	0.5732	NPC235143
Remote Similarity	0.5732	NPC205255
Remote Similarity	0.5732	NPC230956
Remote Similarity	0.5728	NPC473206
Remote Similarity	0.5727	NPC242628
Remote Similarity	0.5724	NPC169433
Remote Similarity	0.5723	NPC169743
Remote Similarity	0.5714	NPC185208
Remote Similarity	0.5714	NPC219573
Remote Similarity	0.5714	NPC143603
Remote Similarity	0.5714	NPC91958
Remote Similarity	0.5705	NPC79328
Remote Similarity	0.5696	NPC79402
Remote Similarity	0.5696	NPC80759
Remote Similarity	0.5696	NPC60186
Remote Similarity	0.5693	NPC122718
Remote Similarity	0.569	NPC26224
Remote Similarity	0.5685	NPC312092
Remote Similarity	0.5672	NPC326232
Remote Similarity	0.5669	NPC7393
Remote Similarity	0.5667	NPC311242
Remote Similarity	0.5667	NPC324602
Remote Similarity	0.5662	NPC329825
Remote Similarity	0.566	NPC233650
Remote Similarity	0.5658	NPC33421
Remote Similarity	0.5657	NPC54368
Remote Similarity	0.5657	NPC210849
Remote Similarity	0.5657	NPC248705
Remote Similarity	0.5657	NPC238023
Remote Similarity	0.5657	NPC135924
Remote Similarity	0.5657	NPC310758
Remote Similarity	0.5657	NPC150196
Remote Similarity	0.5656	NPC476993
Remote Similarity	0.5656	NPC472879
Remote Similarity	0.5655	NPC251722
Remote Similarity	0.5655	NPC314102
Remote Similarity	0.5649	NPC288232
Remote Similarity	0.5641	NPC247639
Remote Similarity	0.5641	NPC25084

Drug Structure

NPD7170 OpenBabel08211711362D 32 36 0 0 0 0 0 0 0 0999 V2000 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -6.0622 0.5000 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 0.5000 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 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 -8.6603 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 22 2 0 0 0 0 4 26 2 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 2 0 0 0 0 8 12 2 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 2 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 27 2 0 0 0 0 12 27 1 0 0 0 0 13 28 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 32 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013607
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	427.21
ALogP	0.1238
MLogP	4.32
XLogP	10.918
HDA	1
HBD	0
Rotatable Bonds	7
TPSA	3.24
RO5 Violation	1