NPASS drugs

Drug Information

Drug ID:	NPD3780
Drug Name:	Albaconazole
Molecular Formula:	C20H16ClF2N5O2
Canonical SMILES:	Fc1ccc(c(c1)F)[C@]([C@H](n1cnc2c(c1=O)ccc(c2)Cl)C)(Cn1ncnc1)O
Standard InCHI:	InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1
Standard InCHIKey:	UHIXWHUVLCAJQL-MPBGBICISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3780

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	349
0.1-0.2	2167
0.2-0.3	9965
0.3-0.4	12121
0.4-0.5	4879
0.5-0.6	1339
0.6-0.7	60
0.7-0.8	10
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
Intermediate Similarity	0.7321	NPC470787
Intermediate Similarity	0.7321	NPC472539
Intermediate Similarity	0.7321	NPC472540
Intermediate Similarity	0.7286	NPC472541
Intermediate Similarity	0.7286	NPC472542
Intermediate Similarity	0.7044	NPC475607
Intermediate Similarity	0.701	NPC474081
Intermediate Similarity	0.7005	NPC295548
Intermediate Similarity	0.7	NPC471195
Intermediate Similarity	0.7	NPC471196
Remote Similarity	0.6995	NPC475594
Remote Similarity	0.6976	NPC474041
Remote Similarity	0.6941	NPC225400
Remote Similarity	0.6909	NPC470786
Remote Similarity	0.6909	NPC472538
Remote Similarity	0.6909	NPC471155
Remote Similarity	0.6893	NPC475761
Remote Similarity	0.6878	NPC270241
Remote Similarity	0.6829	NPC470548
Remote Similarity	0.674	NPC62995
Remote Similarity	0.6667	NPC473815
Remote Similarity	0.6652	NPC285192
Remote Similarity	0.6618	NPC471130
Remote Similarity	0.6537	NPC248601
Remote Similarity	0.652	NPC88970
Remote Similarity	0.649	NPC355
Remote Similarity	0.6463	NPC153980
Remote Similarity	0.6463	NPC6865
Remote Similarity	0.6441	NPC106118
Remote Similarity	0.6425	NPC471199
Remote Similarity	0.6422	NPC15384
Remote Similarity	0.6422	NPC154478
Remote Similarity	0.6422	NPC244425
Remote Similarity	0.6419	NPC72956
Remote Similarity	0.6408	NPC189116
Remote Similarity	0.6404	NPC84317
Remote Similarity	0.6385	NPC475685
Remote Similarity	0.6364	NPC471663
Remote Similarity	0.6352	NPC471197
Remote Similarity	0.6332	NPC324445
Remote Similarity	0.6329	NPC138293
Remote Similarity	0.6329	NPC113056
Remote Similarity	0.6325	NPC471198
Remote Similarity	0.632	NPC471194
Remote Similarity	0.632	NPC471193
Remote Similarity	0.6309	NPC471192
Remote Similarity	0.6262	NPC471122
Remote Similarity	0.6225	NPC228206
Remote Similarity	0.622	NPC471124
Remote Similarity	0.6201	NPC471191
Remote Similarity	0.6199	NPC92803
Remote Similarity	0.6166	NPC207428
Remote Similarity	0.6164	NPC150308
Remote Similarity	0.6124	NPC476231
Remote Similarity	0.6116	NPC198401
Remote Similarity	0.6111	NPC207554
Remote Similarity	0.6109	NPC18890
Remote Similarity	0.6104	NPC243850
Remote Similarity	0.6096	NPC471944
Remote Similarity	0.6091	NPC122553
Remote Similarity	0.6078	NPC71238
Remote Similarity	0.6071	NPC300299
Remote Similarity	0.6066	NPC116622
Remote Similarity	0.6059	NPC254798
Remote Similarity	0.6035	NPC474916
Remote Similarity	0.6034	NPC16249
Remote Similarity	0.6017	NPC220851
Remote Similarity	0.601	NPC316906
Remote Similarity	0.6	NPC54981
Remote Similarity	0.6	NPC144691
Remote Similarity	0.598	NPC83214
Remote Similarity	0.5936	NPC471614
Remote Similarity	0.5934	NPC272174
Remote Similarity	0.5924	NPC27904
Remote Similarity	0.5913	NPC295021
Remote Similarity	0.5909	NPC474896
Remote Similarity	0.5901	NPC476341
Remote Similarity	0.5885	NPC31097
Remote Similarity	0.588	NPC318183
Remote Similarity	0.5874	NPC237649
Remote Similarity	0.5874	NPC300596
Remote Similarity	0.5872	NPC471743
Remote Similarity	0.5865	NPC117032
Remote Similarity	0.5856	NPC21429
Remote Similarity	0.5845	NPC14849
Remote Similarity	0.583	NPC316141
Remote Similarity	0.5822	NPC289776
Remote Similarity	0.5822	NPC472117
Remote Similarity	0.5822	NPC191863
Remote Similarity	0.5822	NPC133470
Remote Similarity	0.5816	NPC282247
Remote Similarity	0.5792	NPC39822
Remote Similarity	0.5792	NPC315051
Remote Similarity	0.5789	NPC257851
Remote Similarity	0.5789	NPC157931
Remote Similarity	0.5787	NPC112839
Remote Similarity	0.5787	NPC137437
Remote Similarity	0.578	NPC177261
Remote Similarity	0.5779	NPC74619
Remote Similarity	0.5769	NPC471536
Remote Similarity	0.5768	NPC147983
Remote Similarity	0.5768	NPC177996
Remote Similarity	0.5766	NPC471762
Remote Similarity	0.5766	NPC270301
Remote Similarity	0.5765	NPC243782
Remote Similarity	0.5755	NPC477887
Remote Similarity	0.5754	NPC477549
Remote Similarity	0.5753	NPC328611
Remote Similarity	0.5753	NPC248862
Remote Similarity	0.5752	NPC221873
Remote Similarity	0.5747	NPC182057
Remote Similarity	0.5747	NPC131450
Remote Similarity	0.5747	NPC147298
Remote Similarity	0.5741	NPC63109
Remote Similarity	0.5736	NPC226662
Remote Similarity	0.5733	NPC141612
Remote Similarity	0.5733	NPC17273
Remote Similarity	0.5733	NPC135601
Remote Similarity	0.5726	NPC323244
Remote Similarity	0.5726	NPC57398
Remote Similarity	0.5721	NPC271792
Remote Similarity	0.5714	NPC285923
Remote Similarity	0.5708	NPC278434
Remote Similarity	0.5707	NPC316746
Remote Similarity	0.5707	NPC308197
Remote Similarity	0.5703	NPC66777
Remote Similarity	0.5702	NPC322064
Remote Similarity	0.5701	NPC68650
Remote Similarity	0.57	NPC259678
Remote Similarity	0.5697	NPC328924
Remote Similarity	0.569	NPC212213
Remote Similarity	0.5687	NPC471132
Remote Similarity	0.5686	NPC43477
Remote Similarity	0.5686	NPC2823
Remote Similarity	0.5682	NPC469529
Remote Similarity	0.5675	NPC323198
Remote Similarity	0.567	NPC470317
Remote Similarity	0.5668	NPC472114
Remote Similarity	0.5668	NPC472115
Remote Similarity	0.5667	NPC242923
Remote Similarity	0.5664	NPC94752
Remote Similarity	0.566	NPC471436
Remote Similarity	0.5656	NPC129624
Remote Similarity	0.5648	NPC257490
Remote Similarity	0.5648	NPC313757
Remote Similarity	0.5648	NPC204867
Remote Similarity	0.5647	NPC78767
Remote Similarity	0.5647	NPC473814
Remote Similarity	0.5646	NPC242000
Remote Similarity	0.5644	NPC228835
Remote Similarity	0.5644	NPC203635
Remote Similarity	0.5642	NPC295452
Remote Similarity	0.5642	NPC171393
Remote Similarity	0.5637	NPC472243
Remote Similarity	0.5633	NPC473763
Remote Similarity	0.5633	NPC276430
Remote Similarity	0.5633	NPC117244
Remote Similarity	0.5633	NPC269270
Remote Similarity	0.5628	NPC93390
Remote Similarity	0.5627	NPC314882
Remote Similarity	0.5622	NPC253476
Remote Similarity	0.5619	NPC282103
Remote Similarity	0.5619	NPC307396
Remote Similarity	0.5617	NPC300183
Remote Similarity	0.5616	NPC472118
Remote Similarity	0.5615	NPC27041
Remote Similarity	0.5612	NPC473376
Remote Similarity	0.5612	NPC52764
Remote Similarity	0.561	NPC14686
Remote Similarity	0.561	NPC471574
Remote Similarity	0.561	NPC471164
Remote Similarity	0.5609	NPC471448
Remote Similarity	0.5608	NPC104712
Remote Similarity	0.5607	NPC104345
Remote Similarity	0.5607	NPC116555
Remote Similarity	0.5605	NPC475094
Remote Similarity	0.5605	NPC229893
Remote Similarity	0.56	NPC243058

Drug Structure

NPD3780 OpenBabel08211704332D 31 34 0 0 1 0 0 0 0 0999 V2000 -0.8660 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.3301 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 0.3364 -1.5827 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 -1.7321 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 0.2321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 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 -1.7321 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 13 2 0 0 0 0 6 18 1 0 0 0 0 7 14 2 0 0 0 0 7 17 1 0 0 0 0 8 27 1 0 0 0 0 9 24 1 0 0 0 0 9 26 2 0 0 0 0 10 24 2 0 0 0 0 10 27 1 0 0 0 0 11 25 2 0 0 0 0 11 28 1 0 0 0 0 12 1 1 6 0 0 0 12 20 1 0 0 0 0 12 28 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 28 1 0 0 0 0 19 29 2 0 0 0 0 20 8 1 1 0 0 0 20 30 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003122
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	431.10
ALogP	0.3152
MLogP	2.56
XLogP	3.104
HDA	7
HBD	1
Rotatable Bonds	10
TPSA	83.61
RO5 Violation	0