NPASS drugs

Drug Information

Drug ID:	NPD6215
Drug Name:	Mk-6592
Molecular Formula:	C25H26ClF2N7O2
Canonical SMILES:	Clc1ccc(c(c1)C(=O)N1CC[C@@H](C1)Oc1nc(N=c2[nH][nH]c(c2)C)cc(n1)N1CC(C1)(F)C1CC1)F
Standard InCHI:	InChI=1S/C25H26ClF2N7O2/c1-14-8-21(33-32-14)29-20-10-22(35-12-25(28,13-35)15-2-3-15)31-24(30-20)37-17-6-7-34(11-17)23(36)18-9-16(26)4-5-19(18)27/h4-5,8-10,15,17H,2-3,6-7,11-13H2,1H3,(H2,29,30,31,32,33)/t17-/m0/s1
Standard InCHIKey:	SLUHYAXFRJQTGB-KRWDZBQOSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6215

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	417
0.1-0.2	3763
0.2-0.3	15302
0.3-0.4	7790
0.4-0.5	2688
0.5-0.6	924
0.6-0.7	6
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	0.619	NPC243850
Remote Similarity	0.6182	NPC135601
Remote Similarity	0.6182	NPC141612
Remote Similarity	0.6182	NPC17273
Remote Similarity	0.6164	NPC21429
Remote Similarity	0.6009	NPC134657
Remote Similarity	0.5991	NPC476341
Remote Similarity	0.5962	NPC117032
Remote Similarity	0.5957	NPC116555
Remote Similarity	0.5919	NPC133003
Remote Similarity	0.5917	NPC147983
Remote Similarity	0.5917	NPC177996
Remote Similarity	0.5901	NPC470205
Remote Similarity	0.5892	NPC267811
Remote Similarity	0.5882	NPC88110
Remote Similarity	0.5874	NPC324445
Remote Similarity	0.5853	NPC116961
Remote Similarity	0.5849	NPC477887
Remote Similarity	0.5826	NPC471197
Remote Similarity	0.5826	NPC238945
Remote Similarity	0.5823	NPC71238
Remote Similarity	0.5822	NPC476527
Remote Similarity	0.5813	NPC476817
Remote Similarity	0.5805	NPC471191
Remote Similarity	0.5804	NPC285923
Remote Similarity	0.5802	NPC471198
Remote Similarity	0.5792	NPC153980
Remote Similarity	0.5792	NPC6865
Remote Similarity	0.5785	NPC471192
Remote Similarity	0.5773	NPC469529
Remote Similarity	0.5768	NPC54744
Remote Similarity	0.5751	NPC474767
Remote Similarity	0.575	NPC72956
Remote Similarity	0.575	NPC54981
Remote Similarity	0.5747	NPC56271
Remote Similarity	0.5746	NPC324091
Remote Similarity	0.574	NPC16659
Remote Similarity	0.5738	NPC277350
Remote Similarity	0.5733	NPC477003
Remote Similarity	0.5727	NPC161861
Remote Similarity	0.5714	NPC47596
Remote Similarity	0.5714	NPC471155
Remote Similarity	0.5714	NPC472538
Remote Similarity	0.5702	NPC473666
Remote Similarity	0.5702	NPC9635
Remote Similarity	0.5695	NPC265710
Remote Similarity	0.569	NPC270241
Remote Similarity	0.5689	NPC471609
Remote Similarity	0.5688	NPC114637
Remote Similarity	0.5687	NPC14812
Remote Similarity	0.568	NPC257851
Remote Similarity	0.5679	NPC477979
Remote Similarity	0.5673	NPC248601
Remote Similarity	0.5672	NPC225400
Remote Similarity	0.5671	NPC19342
Remote Similarity	0.5671	NPC247735
Remote Similarity	0.5671	NPC472210
Remote Similarity	0.5671	NPC269886
Remote Similarity	0.5671	NPC472295
Remote Similarity	0.5671	NPC81802
Remote Similarity	0.567	NPC40530
Remote Similarity	0.567	NPC314281
Remote Similarity	0.5661	NPC471194
Remote Similarity	0.5661	NPC471193
Remote Similarity	0.566	NPC469975
Remote Similarity	0.5654	NPC84317
Remote Similarity	0.565	NPC28848
Remote Similarity	0.565	NPC14325
Remote Similarity	0.5649	NPC470786
Remote Similarity	0.5642	NPC471614
Remote Similarity	0.5639	NPC472843
Remote Similarity	0.5638	NPC471663
Remote Similarity	0.5638	NPC472291
Remote Similarity	0.5636	NPC471943
Remote Similarity	0.5636	NPC300183
Remote Similarity	0.5634	NPC295021
Remote Similarity	0.5633	NPC244425
Remote Similarity	0.5633	NPC15384
Remote Similarity	0.5631	NPC317054
Remote Similarity	0.5628	NPC272174
Remote Similarity	0.5622	NPC207428
Remote Similarity	0.5622	NPC64216
Remote Similarity	0.5622	NPC102592
Remote Similarity	0.5622	NPC79356
Remote Similarity	0.5617	NPC106118
Remote Similarity	0.5611	NPC355
Remote Similarity	0.561	NPC65408
Remote Similarity	0.5609	NPC472112
Remote Similarity	0.5608	NPC158055
Remote Similarity	0.5607	NPC120070
Remote Similarity	0.5605	NPC474896
Remote Similarity	0.5602	NPC154478
Remote Similarity	0.56	NPC91179

Drug Structure

NPD6215 OpenBabel08211709092D 39 44 0 0 1 0 0 0 0 0999 V2000 3.4947 7.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3705 1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3828 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8967 3.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7877 4.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 6.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0995 2.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -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 3.3383 6.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7289 2.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 2.6037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1119 2.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7535 1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 5.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4825 3.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7166 2.2533 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 1.6275 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 -0.9659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 4.3461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 3.1213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 1.4483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 5.7877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 4.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4949 3.3383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8409 4.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 1.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 5.9442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 4.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 34 1 0 0 0 0 8 14 2 0 0 0 0 8 21 1 0 0 0 0 9 16 2 0 0 0 0 9 18 1 0 0 0 0 10 20 2 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 12 25 1 0 0 0 0 12 35 1 0 0 0 0 13 25 1 0 0 0 0 13 35 1 0 0 0 0 14 32 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 37 1 1 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 29 2 3 0 0 0 21 33 1 0 0 0 0 22 31 2 0 0 0 0 22 35 1 0 0 0 0 23 34 1 0 0 0 0 23 36 2 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 24 37 1 0 0 0 0 25 28 1 0 0 0 0 32 33 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	529.18
ALogP	0.013
MLogP	2.89
XLogP	3.959
HDA	8
HBD	2
Rotatable Bonds	11
TPSA	94.98
RO5 Violation	0