NPASS drugs

Drug Information

Drug ID:	NPD6618
Drug Name:	YM-758
Molecular Formula:	C26H32FN3O4
Canonical SMILES:	COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1CCCN(C1)CCNC(=O)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C26H32FN3O4/c1-33-23-14-19-9-12-30(17-21(19)15-24(23)34-2)26(32)20-4-3-11-29(16-20)13-10-28-25(31)18-5-7-22(27)8-6-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3,(H,28,31)/t20-/m1/s1
Standard InCHIKey:	MWLKUSHZNSYRKK-HXUWFJFHSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6618

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	248
0.1-0.2	1202
0.2-0.3	4379
0.3-0.4	8359
0.4-0.5	3609
0.5-0.6	11322
0.6-0.7	1510
0.7-0.8	254
0.8-0.85	7
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	0.8409	NPC222524
Intermediate Similarity	0.8323	NPC119669
Intermediate Similarity	0.8087	NPC477259
Intermediate Similarity	0.8087	NPC169387
Intermediate Similarity	0.807	NPC80129
Intermediate Similarity	0.807	NPC187022
Intermediate Similarity	0.8043	NPC208890
Intermediate Similarity	0.7989	NPC135006
Intermediate Similarity	0.7943	NPC153631
Intermediate Similarity	0.788	NPC116007
Intermediate Similarity	0.7857	NPC121400
Intermediate Similarity	0.7831	NPC477258
Intermediate Similarity	0.7797	NPC475393
Intermediate Similarity	0.7791	NPC476579
Intermediate Similarity	0.7789	NPC24228
Intermediate Similarity	0.7753	NPC284183
Intermediate Similarity	0.7753	NPC121275
Intermediate Similarity	0.7753	NPC4138
Intermediate Similarity	0.7738	NPC136860
Intermediate Similarity	0.7738	NPC476567
Intermediate Similarity	0.7738	NPC128019
Intermediate Similarity	0.7719	NPC7467
Intermediate Similarity	0.7697	NPC476569
Intermediate Similarity	0.7688	NPC83511
Intermediate Similarity	0.7661	NPC476144
Intermediate Similarity	0.7661	NPC210437
Intermediate Similarity	0.7661	NPC106295
Intermediate Similarity	0.7661	NPC51957
Intermediate Similarity	0.7661	NPC16107
Intermediate Similarity	0.7637	NPC67978
Intermediate Similarity	0.7637	NPC303581
Intermediate Similarity	0.7624	NPC86469
Intermediate Similarity	0.7622	NPC27887
Intermediate Similarity	0.7622	NPC160692
Intermediate Similarity	0.7622	NPC266425
Intermediate Similarity	0.7619	NPC328750
Intermediate Similarity	0.7619	NPC188163
Intermediate Similarity	0.7619	NPC213206
Intermediate Similarity	0.7619	NPC474915
Intermediate Similarity	0.7606	NPC124626
Intermediate Similarity	0.7592	NPC469815
Intermediate Similarity	0.7592	NPC469816
Intermediate Similarity	0.7582	NPC109925
Intermediate Similarity	0.7572	NPC60538
Intermediate Similarity	0.7572	NPC207824
Intermediate Similarity	0.7565	NPC71124
Intermediate Similarity	0.756	NPC314682
Intermediate Similarity	0.7554	NPC308267
Intermediate Similarity	0.7545	NPC253429
Intermediate Similarity	0.754	NPC102760
Intermediate Similarity	0.7514	NPC247639
Intermediate Similarity	0.7514	NPC25084
Intermediate Similarity	0.7514	NPC57512
Intermediate Similarity	0.75	NPC4669
Intermediate Similarity	0.7486	NPC76213
Intermediate Similarity	0.7486	NPC277669
Intermediate Similarity	0.7461	NPC125924
Intermediate Similarity	0.7446	NPC108434
Intermediate Similarity	0.7446	NPC475215
Intermediate Similarity	0.7446	NPC227683
Intermediate Similarity	0.7443	NPC476580
Intermediate Similarity	0.7439	NPC160193
Intermediate Similarity	0.7436	NPC5374
Intermediate Similarity	0.7432	NPC473748
Intermediate Similarity	0.743	NPC216816
Intermediate Similarity	0.743	NPC106786
Intermediate Similarity	0.7429	NPC88249
Intermediate Similarity	0.7429	NPC151895
Intermediate Similarity	0.7429	NPC192768
Intermediate Similarity	0.7429	NPC97221
Intermediate Similarity	0.7429	NPC220858
Intermediate Similarity	0.7424	NPC268077
Intermediate Similarity	0.7421	NPC471650
Intermediate Similarity	0.7416	NPC126519
Intermediate Similarity	0.7416	NPC170503
Intermediate Similarity	0.7416	NPC203784
Intermediate Similarity	0.7416	NPC146288
Intermediate Similarity	0.7403	NPC59567
Intermediate Similarity	0.7402	NPC38964
Intermediate Similarity	0.7401	NPC470708
Intermediate Similarity	0.7401	NPC477564
Intermediate Similarity	0.7401	NPC2295
Intermediate Similarity	0.7374	NPC207971
Intermediate Similarity	0.7371	NPC92541
Intermediate Similarity	0.7363	NPC2770
Intermediate Similarity	0.7363	NPC39103
Intermediate Similarity	0.7363	NPC231198
Intermediate Similarity	0.736	NPC207757
Intermediate Similarity	0.736	NPC39701
Intermediate Similarity	0.736	NPC249797
Intermediate Similarity	0.736	NPC138487
Intermediate Similarity	0.736	NPC5238
Intermediate Similarity	0.736	NPC278799
Intermediate Similarity	0.736	NPC172765
Intermediate Similarity	0.736	NPC184026
Intermediate Similarity	0.736	NPC54379
Intermediate Similarity	0.736	NPC127674
Intermediate Similarity	0.736	NPC204828
Intermediate Similarity	0.736	NPC110416
Intermediate Similarity	0.736	NPC189266
Intermediate Similarity	0.736	NPC2413
Intermediate Similarity	0.736	NPC469817
Intermediate Similarity	0.736	NPC41178
Intermediate Similarity	0.736	NPC276588
Intermediate Similarity	0.736	NPC193949
Intermediate Similarity	0.736	NPC295691
Intermediate Similarity	0.736	NPC216459
Intermediate Similarity	0.7358	NPC254957
Intermediate Similarity	0.7347	NPC267414
Intermediate Similarity	0.7345	NPC233029
Intermediate Similarity	0.7345	NPC210148
Intermediate Similarity	0.7341	NPC185838
Intermediate Similarity	0.734	NPC475479
Intermediate Similarity	0.734	NPC243454
Intermediate Similarity	0.7333	NPC281629
Intermediate Similarity	0.733	NPC82056
Intermediate Similarity	0.7317	NPC172403
Intermediate Similarity	0.7314	NPC24233
Intermediate Similarity	0.7314	NPC476571
Intermediate Similarity	0.7314	NPC135538
Intermediate Similarity	0.7314	NPC428
Intermediate Similarity	0.7314	NPC246587
Intermediate Similarity	0.7314	NPC147390
Intermediate Similarity	0.7314	NPC475959
Intermediate Similarity	0.731	NPC323204
Intermediate Similarity	0.7306	NPC226708
Intermediate Similarity	0.7302	NPC239584
Intermediate Similarity	0.7257	NPC476151
Intermediate Similarity	0.7257	NPC179825
Intermediate Similarity	0.7257	NPC191376
Intermediate Similarity	0.7257	NPC144863
Intermediate Similarity	0.7257	NPC321505
Intermediate Similarity	0.7247	NPC58661
Intermediate Similarity	0.7243	NPC241055
Intermediate Similarity	0.7234	NPC241704
Intermediate Similarity	0.7228	NPC268503
Intermediate Similarity	0.7228	NPC240841
Intermediate Similarity	0.7228	NPC42549
Intermediate Similarity	0.7228	NPC250846
Intermediate Similarity	0.7228	NPC317272
Intermediate Similarity	0.7228	NPC256012
Intermediate Similarity	0.7222	NPC471031
Intermediate Similarity	0.7222	NPC469689
Intermediate Similarity	0.7222	NPC31311
Intermediate Similarity	0.7222	NPC234392
Intermediate Similarity	0.7193	NPC231572
Intermediate Similarity	0.7191	NPC476568
Intermediate Similarity	0.7191	NPC8337
Intermediate Similarity	0.7191	NPC326316
Intermediate Similarity	0.7191	NPC85747
Intermediate Similarity	0.7191	NPC81733
Intermediate Similarity	0.7184	NPC294249
Intermediate Similarity	0.7178	NPC222561
Intermediate Similarity	0.7178	NPC308943
Intermediate Similarity	0.7175	NPC477565
Intermediate Similarity	0.7175	NPC103379
Intermediate Similarity	0.7175	NPC219162
Intermediate Similarity	0.7175	NPC470088
Intermediate Similarity	0.7174	NPC306669
Intermediate Similarity	0.7167	NPC93593
Intermediate Similarity	0.7158	NPC99723
Intermediate Similarity	0.7158	NPC32154
Intermediate Similarity	0.7151	NPC66573
Intermediate Similarity	0.7143	NPC118804
Intermediate Similarity	0.7143	NPC469978
Intermediate Similarity	0.7143	NPC35680
Intermediate Similarity	0.7143	NPC130926
Intermediate Similarity	0.7143	NPC111485
Intermediate Similarity	0.7135	NPC86144
Intermediate Similarity	0.7135	NPC225745
Intermediate Similarity	0.7135	NPC252107
Intermediate Similarity	0.7135	NPC220923
Intermediate Similarity	0.7135	NPC478189
Intermediate Similarity	0.7135	NPC304659
Intermediate Similarity	0.7135	NPC470707
Intermediate Similarity	0.7135	NPC476573
Intermediate Similarity	0.7135	NPC35627
Intermediate Similarity	0.7135	NPC81247
Intermediate Similarity	0.7128	NPC475597
Intermediate Similarity	0.7128	NPC473716
Intermediate Similarity	0.7121	NPC70290
Intermediate Similarity	0.7121	NPC73020
Intermediate Similarity	0.7121	NPC14622
Intermediate Similarity	0.7121	NPC46744
Intermediate Similarity	0.7121	NPC215098
Intermediate Similarity	0.7121	NPC124302
Intermediate Similarity	0.7119	NPC130941
Intermediate Similarity	0.7112	NPC164608
Intermediate Similarity	0.7108	NPC46990
Intermediate Similarity	0.7104	NPC475780
Intermediate Similarity	0.7104	NPC158900
Intermediate Similarity	0.7097	NPC284842
Intermediate Similarity	0.7097	NPC204947
Intermediate Similarity	0.7088	NPC476572
Intermediate Similarity	0.7085	NPC207239
Intermediate Similarity	0.7083	NPC138083
Intermediate Similarity	0.7081	NPC276944
Intermediate Similarity	0.7081	NPC238530
Intermediate Similarity	0.7081	NPC232514
Intermediate Similarity	0.7077	NPC82457

Drug Structure

NPD6618 OpenBabel08211710072D 35 38 0 0 1 0 0 0 0 0999 V2000 -2.5981 0.5000 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 4.3301 1.5000 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 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 4.3301 3.5000 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 7.7942 3.5000 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 3.4641 3.0000 0.0000 C 0 0 2 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 7.7942 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 21 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 26 1 1 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 28 1 0 0 0 0 25 31 2 0 0 0 0 26 30 1 0 0 0 0 26 32 2 0 0 0 0 28 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012264
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	469.24
ALogP	-0.7322
MLogP	3.44
XLogP	2.707
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	71.11
RO5 Violation	0