NPASS drugs

Drug Information

Drug ID:	NPD7450
Drug Name:	Frakefamide
Molecular Formula:	C30H34FN5O5
Canonical SMILES:	Oc1ccc(cc1)C[C@@H](C(=N[C@@H](C(=NC(=O)[C@@H](N=C([C@H](Cc1ccc(cc1)F)N)O)Cc1ccccc1)O)C)O)N
Standard InCHI:	InChI=1S/C30H34FN5O5/c1-18(34-28(39)24(32)16-21-9-13-23(37)14-10-21)27(38)36-30(41)26(17-19-5-3-2-4-6-19)35-29(40)25(33)15-20-7-11-22(31)12-8-20/h2-14,18,24-26,37H,15-17,32-33H2,1H3,(H,34,39)(H,35,40)(H,36,38,41)/t18-,24+,25+,26+/m1/s1
Standard InCHIKey:	HESSKXOHGGYIFY-JTQLPTLWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7450

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	122
0.1-0.2	764
0.2-0.3	3118
0.3-0.4	9321
0.4-0.5	5740
0.5-0.6	10395
0.6-0.7	1221
0.7-0.8	188
0.8-0.85	18
0.85-0.9	3
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
High Similarity	0.8881	NPC326966
High Similarity	0.8872	NPC325651
High Similarity	0.8815	NPC244866
Intermediate Similarity	0.8425	NPC233702
Intermediate Similarity	0.8397	NPC283760
Intermediate Similarity	0.8355	NPC223207
Intermediate Similarity	0.8346	NPC27581
Intermediate Similarity	0.8301	NPC304074
Intermediate Similarity	0.8301	NPC290755
Intermediate Similarity	0.8301	NPC471771
Intermediate Similarity	0.8276	NPC16188
Intermediate Similarity	0.8247	NPC328649
Intermediate Similarity	0.8158	NPC469243
Intermediate Similarity	0.812	NPC319950
Intermediate Similarity	0.8106	NPC311737
Intermediate Similarity	0.8106	NPC38458
Intermediate Similarity	0.8092	NPC317254
Intermediate Similarity	0.8071	NPC257390
Intermediate Similarity	0.8039	NPC475544
Intermediate Similarity	0.803	NPC82963
Intermediate Similarity	0.8	NPC202198
Intermediate Similarity	0.7986	NPC296712
Intermediate Similarity	0.7943	NPC45191
Intermediate Similarity	0.7937	NPC196243
Intermediate Similarity	0.7931	NPC476989
Intermediate Similarity	0.7929	NPC478147
Intermediate Similarity	0.7895	NPC188867
Intermediate Similarity	0.7895	NPC473580
Intermediate Similarity	0.7895	NPC106551
Intermediate Similarity	0.7895	NPC281686
Intermediate Similarity	0.7885	NPC63931
Intermediate Similarity	0.7871	NPC241794
Intermediate Similarity	0.7832	NPC267237
Intermediate Similarity	0.781	NPC142577
Intermediate Similarity	0.7799	NPC198254
Intermediate Similarity	0.7799	NPC274198
Intermediate Similarity	0.7793	NPC242159
Intermediate Similarity	0.7793	NPC313694
Intermediate Similarity	0.7792	NPC56635
Intermediate Similarity	0.7785	NPC141957
Intermediate Similarity	0.7755	NPC91953
Intermediate Similarity	0.7744	NPC118202
Intermediate Similarity	0.7742	NPC287757
Intermediate Similarity	0.7742	NPC319320
Intermediate Similarity	0.774	NPC48202
Intermediate Similarity	0.7736	NPC280022
Intermediate Similarity	0.7724	NPC6570
Intermediate Similarity	0.7724	NPC6913
Intermediate Similarity	0.7721	NPC239697
Intermediate Similarity	0.7707	NPC191863
Intermediate Similarity	0.7707	NPC133470
Intermediate Similarity	0.7707	NPC289776
Intermediate Similarity	0.7688	NPC276506
Intermediate Similarity	0.7687	NPC197921
Intermediate Similarity	0.7681	NPC474862
Intermediate Similarity	0.766	NPC476353
Intermediate Similarity	0.7647	NPC56685
Intermediate Similarity	0.7643	NPC4974
Intermediate Similarity	0.764	NPC89831
Intermediate Similarity	0.7635	NPC469360
Intermediate Similarity	0.7635	NPC168861
Intermediate Similarity	0.7634	NPC258056
Intermediate Similarity	0.7632	NPC473491
Intermediate Similarity	0.7622	NPC119652
Intermediate Similarity	0.7622	NPC97526
Intermediate Similarity	0.7619	NPC214988
Intermediate Similarity	0.761	NPC61004
Intermediate Similarity	0.7593	NPC475532
Intermediate Similarity	0.7593	NPC306804
Intermediate Similarity	0.7576	NPC474149
Intermediate Similarity	0.7557	NPC24101
Intermediate Similarity	0.7557	NPC96224
Intermediate Similarity	0.7548	NPC476268
Intermediate Similarity	0.7546	NPC136797
Intermediate Similarity	0.7546	NPC159767
Intermediate Similarity	0.7546	NPC155506
Intermediate Similarity	0.7546	NPC165285
Intermediate Similarity	0.7538	NPC231705
Intermediate Similarity	0.7518	NPC142638
Intermediate Similarity	0.7518	NPC317784
Intermediate Similarity	0.7517	NPC328070
Intermediate Similarity	0.7516	NPC244336
Intermediate Similarity	0.7516	NPC324081
Intermediate Similarity	0.75	NPC120251
Intermediate Similarity	0.75	NPC322526
Intermediate Similarity	0.7483	NPC81026
Intermediate Similarity	0.7483	NPC111428
Intermediate Similarity	0.7482	NPC326079
Intermediate Similarity	0.7481	NPC142297
Intermediate Similarity	0.747	NPC153554
Intermediate Similarity	0.7463	NPC474584
Intermediate Similarity	0.7453	NPC209463
Intermediate Similarity	0.7452	NPC326349
Intermediate Similarity	0.7452	NPC323336
Intermediate Similarity	0.7444	NPC319579
Intermediate Similarity	0.7439	NPC17698
Intermediate Similarity	0.7439	NPC158277
Intermediate Similarity	0.7432	NPC473055
Intermediate Similarity	0.7432	NPC473052
Intermediate Similarity	0.7431	NPC271808
Intermediate Similarity	0.7424	NPC153690
Intermediate Similarity	0.7423	NPC230611
Intermediate Similarity	0.7419	NPC5194
Intermediate Similarity	0.7419	NPC262166
Intermediate Similarity	0.7419	NPC261934
Intermediate Similarity	0.7417	NPC266741
Intermediate Similarity	0.7415	NPC473360
Intermediate Similarity	0.7412	NPC94862
Intermediate Similarity	0.741	NPC45037
Intermediate Similarity	0.741	NPC269750
Intermediate Similarity	0.741	NPC194671
Intermediate Similarity	0.7407	NPC129486
Intermediate Similarity	0.7397	NPC470392
Intermediate Similarity	0.7396	NPC138083
Intermediate Similarity	0.7386	NPC9373
Intermediate Similarity	0.7383	NPC471201
Intermediate Similarity	0.7378	NPC137627
Intermediate Similarity	0.7378	NPC273755
Intermediate Similarity	0.7378	NPC248670
Intermediate Similarity	0.7365	NPC32064
Intermediate Similarity	0.7362	NPC46009
Intermediate Similarity	0.7361	NPC145888
Intermediate Similarity	0.7361	NPC16031
Intermediate Similarity	0.7361	NPC161593
Intermediate Similarity	0.7346	NPC294516
Intermediate Similarity	0.7346	NPC107938
Intermediate Similarity	0.7338	NPC268572
Intermediate Similarity	0.7333	NPC473402
Intermediate Similarity	0.7333	NPC164608
Intermediate Similarity	0.7333	NPC279871
Intermediate Similarity	0.7325	NPC244509
Intermediate Similarity	0.732	NPC119569
Intermediate Similarity	0.7308	NPC178902
Intermediate Similarity	0.7292	NPC210950
Intermediate Similarity	0.7292	NPC199738
Intermediate Similarity	0.7289	NPC50016
Intermediate Similarity	0.7279	NPC88667
Intermediate Similarity	0.7261	NPC39431
Intermediate Similarity	0.7256	NPC40234
Intermediate Similarity	0.7255	NPC473804
Intermediate Similarity	0.7248	NPC64205
Intermediate Similarity	0.7241	NPC473322
Intermediate Similarity	0.7239	NPC302597
Intermediate Similarity	0.7235	NPC294951
Intermediate Similarity	0.7234	NPC71684
Intermediate Similarity	0.723	NPC474473
Intermediate Similarity	0.7229	NPC476227
Intermediate Similarity	0.7229	NPC26108
Intermediate Similarity	0.7229	NPC471165
Intermediate Similarity	0.7226	NPC132771
Intermediate Similarity	0.7225	NPC240130
Intermediate Similarity	0.7225	NPC61332
Intermediate Similarity	0.7219	NPC318984
Intermediate Similarity	0.7219	NPC318028
Intermediate Similarity	0.7219	NPC328137
Intermediate Similarity	0.7219	NPC259800
Intermediate Similarity	0.7219	NPC241086
Intermediate Similarity	0.7219	NPC317741
Intermediate Similarity	0.7219	NPC282087
Intermediate Similarity	0.7195	NPC66490
Intermediate Similarity	0.7194	NPC470545
Intermediate Similarity	0.7153	NPC309808
Intermediate Similarity	0.7152	NPC475204
Intermediate Similarity	0.7152	NPC475123
Intermediate Similarity	0.7151	NPC276120
Intermediate Similarity	0.7143	NPC470546
Intermediate Similarity	0.7143	NPC122009
Intermediate Similarity	0.7143	NPC70843
Intermediate Similarity	0.7143	NPC255447
Intermediate Similarity	0.7143	NPC188677
Intermediate Similarity	0.7133	NPC35996
Intermediate Similarity	0.7126	NPC473354
Intermediate Similarity	0.7122	NPC470544
Intermediate Similarity	0.7121	NPC8931
Intermediate Similarity	0.7121	NPC120693
Intermediate Similarity	0.7121	NPC261573
Intermediate Similarity	0.7115	NPC245974
Intermediate Similarity	0.7115	NPC2672
Intermediate Similarity	0.7113	NPC56634
Intermediate Similarity	0.7105	NPC326860
Intermediate Similarity	0.7105	NPC197239
Intermediate Similarity	0.7103	NPC477937
Intermediate Similarity	0.7102	NPC302715
Intermediate Similarity	0.7097	NPC247298
Intermediate Similarity	0.7095	NPC48909
Intermediate Similarity	0.7092	NPC43275
Intermediate Similarity	0.7077	NPC125732
Intermediate Similarity	0.7076	NPC471526
Intermediate Similarity	0.7071	NPC283468
Intermediate Similarity	0.7069	NPC234069
Intermediate Similarity	0.7055	NPC321561
Intermediate Similarity	0.7051	NPC17760
Intermediate Similarity	0.7034	NPC47667
Intermediate Similarity	0.7029	NPC174122
Intermediate Similarity	0.7029	NPC163961
Intermediate Similarity	0.7029	NPC473305
Intermediate Similarity	0.7029	NPC64140
Intermediate Similarity	0.7029	NPC29531
Intermediate Similarity	0.7027	NPC474091
Intermediate Similarity	0.702	NPC109580

Drug Structure

NPD7450 OpenBabel08211712022D 49 51 0 0 1 0 0 0 0 0999 V2000 4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 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 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 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 5.1962 3.0000 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 6.9282 2.0000 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 -0.0000 -1.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 2 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 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 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 F 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 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 19 2 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 2 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 2 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 1 1 1 0 0 0 18 27 1 0 0 0 0 18 34 1 0 0 0 0 22 31 1 0 0 0 0 23 37 1 0 0 0 0 24 16 1 1 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 25 15 1 1 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 26 17 1 1 0 0 0 26 30 1 0 0 0 0 26 35 1 0 0 0 0 27 36 2 3 0 0 0 27 38 1 0 0 0 0 28 34 2 3 0 0 0 28 39 1 0 0 0 0 29 35 2 3 0 0 0 29 40 1 0 0 0 0 30 36 1 0 0 0 0 30 41 2 0 0 0 0 32 42 1 0 0 0 0 32 43 1 0 0 0 0 33 44 1 0 0 0 0 33 45 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 40 49 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	563.25
ALogP	-2.8848
MLogP	3.55
XLogP	5.519
HDA	9
HBD	6
Rotatable Bonds	21
TPSA	187.11
RO5 Violation	3