NPASS drugs

Drug Information

Drug ID:	NPD7402
Drug Name:
Molecular Formula:	C30H25FN4O
Canonical SMILES:	CC#Cc1cncc(c1)c1cccc(c1)[C@]1(NC(=N)c2c1cccc2F)c1cc(C)c(=O)n(c1)CC
Standard InCHI:	InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
Standard InCHIKey:	TUGLMYZSOPKJOA-PMERELPUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7402

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	454
0.1-0.2	3258
0.2-0.3	12501
0.3-0.4	10351
0.4-0.5	2087
0.5-0.6	1619
0.6-0.7	596
0.7-0.8	24
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	0.7586	NPC478182
Intermediate Similarity	0.7529	NPC478185
Intermediate Similarity	0.7414	NPC293487
Intermediate Similarity	0.7386	NPC478184
Intermediate Similarity	0.7346	NPC101165
Intermediate Similarity	0.7303	NPC478183
Intermediate Similarity	0.7297	NPC21429
Intermediate Similarity	0.7228	NPC16659
Intermediate Similarity	0.7225	NPC470233
Intermediate Similarity	0.7213	NPC240088
Intermediate Similarity	0.7213	NPC473380
Intermediate Similarity	0.7174	NPC265710
Intermediate Similarity	0.7127	NPC32534
Intermediate Similarity	0.7127	NPC91895
Intermediate Similarity	0.7126	NPC65408
Intermediate Similarity	0.7079	NPC153980
Intermediate Similarity	0.7079	NPC6865
Intermediate Similarity	0.7039	NPC225018
Intermediate Similarity	0.7033	NPC194411
Intermediate Similarity	0.703	NPC72956
Intermediate Similarity	0.7022	NPC318065
Intermediate Similarity	0.7022	NPC206819
Intermediate Similarity	0.7022	NPC56765
Intermediate Similarity	0.7006	NPC51054
Remote Similarity	0.6994	NPC143872
Remote Similarity	0.6989	NPC12649
Remote Similarity	0.6984	NPC99939
Remote Similarity	0.6984	NPC308931
Remote Similarity	0.6983	NPC215584
Remote Similarity	0.6983	NPC122141
Remote Similarity	0.6983	NPC44773
Remote Similarity	0.6952	NPC24864
Remote Similarity	0.6944	NPC470203
Remote Similarity	0.6936	NPC470440
Remote Similarity	0.6931	NPC165495
Remote Similarity	0.6923	NPC314102
Remote Similarity	0.6923	NPC251722
Remote Similarity	0.6919	NPC275305
Remote Similarity	0.6919	NPC37423
Remote Similarity	0.6912	NPC471194
Remote Similarity	0.6912	NPC471193
Remote Similarity	0.6901	NPC238499
Remote Similarity	0.6898	NPC11126
Remote Similarity	0.6897	NPC478186
Remote Similarity	0.6893	NPC200214
Remote Similarity	0.6893	NPC471192
Remote Similarity	0.6889	NPC470204
Remote Similarity	0.6878	NPC470205
Remote Similarity	0.6859	NPC94752
Remote Similarity	0.6859	NPC17273
Remote Similarity	0.6859	NPC135601
Remote Similarity	0.6859	NPC141612
Remote Similarity	0.6857	NPC477974
Remote Similarity	0.6845	NPC68354
Remote Similarity	0.6842	NPC228835
Remote Similarity	0.6831	NPC56233
Remote Similarity	0.6826	NPC471322
Remote Similarity	0.6813	NPC90723
Remote Similarity	0.6813	NPC194640
Remote Similarity	0.6809	NPC176199
Remote Similarity	0.6809	NPC215795
Remote Similarity	0.6798	NPC281094
Remote Similarity	0.6784	NPC169433
Remote Similarity	0.6778	NPC193740
Remote Similarity	0.6778	NPC286427
Remote Similarity	0.6766	NPC317701
Remote Similarity	0.6766	NPC282398
Remote Similarity	0.6754	NPC477003
Remote Similarity	0.675	NPC143603
Remote Similarity	0.675	NPC91958
Remote Similarity	0.6744	NPC73767
Remote Similarity	0.6743	NPC314372
Remote Similarity	0.674	NPC41257
Remote Similarity	0.674	NPC80681
Remote Similarity	0.6739	NPC114637
Remote Similarity	0.6735	NPC474180
Remote Similarity	0.6735	NPC188821
Remote Similarity	0.6728	NPC48564
Remote Similarity	0.6728	NPC182570
Remote Similarity	0.6728	NPC265605
Remote Similarity	0.6727	NPC202957
Remote Similarity	0.6727	NPC169625
Remote Similarity	0.6724	NPC190296
Remote Similarity	0.672	NPC248462
Remote Similarity	0.6719	NPC133003
Remote Similarity	0.6718	NPC476460
Remote Similarity	0.6707	NPC27740
Remote Similarity	0.6705	NPC469780
Remote Similarity	0.6705	NPC469784
Remote Similarity	0.6705	NPC469767
Remote Similarity	0.6705	NPC469768
Remote Similarity	0.6705	NPC469761
Remote Similarity	0.6705	NPC469779
Remote Similarity	0.6705	NPC469783
Remote Similarity	0.6704	NPC325903
Remote Similarity	0.6703	NPC63751
Remote Similarity	0.6687	NPC329825
Remote Similarity	0.6685	NPC53947
Remote Similarity	0.6685	NPC105818
Remote Similarity	0.6685	NPC40070
Remote Similarity	0.6685	NPC24678
Remote Similarity	0.6684	NPC47190
Remote Similarity	0.6667	NPC237188
Remote Similarity	0.6667	NPC469766
Remote Similarity	0.6667	NPC284775
Remote Similarity	0.6667	NPC201380
Remote Similarity	0.6667	NPC467063
Remote Similarity	0.6667	NPC179787
Remote Similarity	0.6649	NPC49217
Remote Similarity	0.6649	NPC317054
Remote Similarity	0.6649	NPC17059
Remote Similarity	0.6649	NPC469529
Remote Similarity	0.6648	NPC92796
Remote Similarity	0.6648	NPC135141
Remote Similarity	0.6647	NPC110126
Remote Similarity	0.6647	NPC89490
Remote Similarity	0.663	NPC265100
Remote Similarity	0.6629	NPC20144
Remote Similarity	0.6629	NPC321911
Remote Similarity	0.6628	NPC84911
Remote Similarity	0.6628	NPC150259
Remote Similarity	0.6614	NPC280852
Remote Similarity	0.6613	NPC70949
Remote Similarity	0.6611	NPC73952
Remote Similarity	0.6611	NPC469765
Remote Similarity	0.6611	NPC259644
Remote Similarity	0.6611	NPC469763
Remote Similarity	0.6611	NPC469760
Remote Similarity	0.6611	NPC25008
Remote Similarity	0.6611	NPC469786
Remote Similarity	0.661	NPC63545
Remote Similarity	0.661	NPC288838
Remote Similarity	0.6607	NPC475105
Remote Similarity	0.6607	NPC475090
Remote Similarity	0.6607	NPC329896
Remote Similarity	0.6597	NPC73994
Remote Similarity	0.6597	NPC88110
Remote Similarity	0.6596	NPC161861
Remote Similarity	0.6593	NPC129721
Remote Similarity	0.6593	NPC167635
Remote Similarity	0.6592	NPC33421
Remote Similarity	0.6592	NPC473878
Remote Similarity	0.6584	NPC297486
Remote Similarity	0.6584	NPC240136
Remote Similarity	0.6584	NPC471402
Remote Similarity	0.6579	NPC28848
Remote Similarity	0.6579	NPC59269
Remote Similarity	0.6579	NPC14325
Remote Similarity	0.6578	NPC116961
Remote Similarity	0.6576	NPC194881
Remote Similarity	0.6575	NPC70922
Remote Similarity	0.6575	NPC212376
Remote Similarity	0.6575	NPC75540
Remote Similarity	0.6575	NPC211572
Remote Similarity	0.6575	NPC80597
Remote Similarity	0.6573	NPC469811
Remote Similarity	0.6573	NPC470111
Remote Similarity	0.6573	NPC100726
Remote Similarity	0.6571	NPC277157
Remote Similarity	0.657	NPC29886
Remote Similarity	0.657	NPC261195
Remote Similarity	0.657	NPC96102
Remote Similarity	0.6568	NPC69914
Remote Similarity	0.6566	NPC245244
Remote Similarity	0.6566	NPC166424
Remote Similarity	0.6566	NPC146373
Remote Similarity	0.6562	NPC191415
Remote Similarity	0.6561	NPC293216
Remote Similarity	0.6559	NPC474561
Remote Similarity	0.6559	NPC49954
Remote Similarity	0.6557	NPC475990
Remote Similarity	0.6556	NPC472260
Remote Similarity	0.6554	NPC159856
Remote Similarity	0.6554	NPC467188
Remote Similarity	0.6554	NPC204141
Remote Similarity	0.6552	NPC471617
Remote Similarity	0.6545	NPC213468
Remote Similarity	0.6545	NPC290094
Remote Similarity	0.6543	NPC262338
Remote Similarity	0.6543	NPC201634
Remote Similarity	0.6537	NPC471191
Remote Similarity	0.6533	NPC294693
Remote Similarity	0.6532	NPC105127
Remote Similarity	0.6532	NPC125746
Remote Similarity	0.6531	NPC213629
Remote Similarity	0.6524	NPC201700
Remote Similarity	0.6517	NPC34837
Remote Similarity	0.6512	NPC476817
Remote Similarity	0.651	NPC477042
Remote Similarity	0.6509	NPC476131
Remote Similarity	0.6506	NPC476322
Remote Similarity	0.6505	NPC280864
Remote Similarity	0.6505	NPC17751
Remote Similarity	0.6503	NPC216643
Remote Similarity	0.6503	NPC236711
Remote Similarity	0.6502	NPC300183
Remote Similarity	0.6497	NPC324091
Remote Similarity	0.6497	NPC95783
Remote Similarity	0.6495	NPC108011
Remote Similarity	0.6492	NPC64436

Drug Structure

NPD7402 OpenBabel08211712022D 38 42 0 0 1 0 0 0 0 0999 V2000 -9.4302 -2.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -4.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 -3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5844 -1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 2.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7385 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 -2.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -2.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0467 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8926 0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 -1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8926 -0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 -0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -0.1021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1200 3.0527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 1.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0467 0.8746 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 -1.8173 -2.5440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -4.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 2.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 -0.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 19 1 0 0 0 0 4 8 3 0 0 0 0 5 35 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 23 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 19 2 0 0 0 0 13 24 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 33 2 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 29 1 0 0 0 0 21 22 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 32 2 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 2 0 0 0 0 30 23 1 6 0 0 0 30 34 1 0 0 0 0 32 37 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018039
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57406537
ChEBI
CAS Number

Drug Properties

Molecular Weight	476.20
ALogP	1.3339
MLogP	4.1
XLogP	5.982
HDA	5
HBD	2
Rotatable Bonds	7
TPSA	69.08
RO5 Violation	1