NPASS drugs

Drug Information

Drug ID:	NPD3136
Drug Name:	CMS-024
Molecular Formula:	C18H27N3O6
Canonical SMILES:	OC[C@@H](C(=N[C@H](C(=O)O)CC(C)C)O)N=C([C@H](Cc1ccc(cc1)O)N)O
Standard InCHI:	InChI=1S/C18H27N3O6/c1-10(2)7-14(18(26)27)20-17(25)15(9-22)21-16(24)13(19)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1
Standard InCHIKey:	MQGGXGKQSVEQHR-KKUMJFAQSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3136

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	77
0.1-0.2	499
0.2-0.3	2118
0.3-0.4	8301
0.4-0.5	6290
0.5-0.6	10970
0.6-0.7	2305
0.7-0.8	291
0.8-0.85	24
0.85-0.9	10
0.9-0.95	5
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	0.9291	NPC326966
High Similarity	0.9187	NPC474862
High Similarity	0.9134	NPC325651
High Similarity	0.9032	NPC27581
High Similarity	0.9023	NPC91953
High Similarity	0.8947	NPC197921
High Similarity	0.8881	NPC469360
High Similarity	0.879	NPC283760
High Similarity	0.879	NPC319950
High Similarity	0.876	NPC296712
High Similarity	0.8722	NPC6570
High Similarity	0.8692	NPC478147
High Similarity	0.8548	NPC188867
High Similarity	0.8548	NPC281686
High Similarity	0.8548	NPC106551
Intermediate Similarity	0.8496	NPC244866
Intermediate Similarity	0.8468	NPC317254
Intermediate Similarity	0.8456	NPC48202
Intermediate Similarity	0.8438	NPC142577
Intermediate Similarity	0.8397	NPC476353
Intermediate Similarity	0.8346	NPC239697
Intermediate Similarity	0.8284	NPC45191
Intermediate Similarity	0.824	NPC118202
Intermediate Similarity	0.8222	NPC470392
Intermediate Similarity	0.8222	NPC328070
Intermediate Similarity	0.8156	NPC81026
Intermediate Similarity	0.8125	NPC314992
Intermediate Similarity	0.8125	NPC142638
Intermediate Similarity	0.8125	NPC317784
Intermediate Similarity	0.8116	NPC473055
Intermediate Similarity	0.8116	NPC473052
Intermediate Similarity	0.8085	NPC266741
Intermediate Similarity	0.8077	NPC326079
Intermediate Similarity	0.8065	NPC474149
Intermediate Similarity	0.8058	NPC322526
Intermediate Similarity	0.8047	NPC311737
Intermediate Similarity	0.8047	NPC38458
Intermediate Similarity	0.8033	NPC231705
Intermediate Similarity	0.8033	NPC327481
Intermediate Similarity	0.7984	NPC258056
Intermediate Similarity	0.7974	NPC46009
Intermediate Similarity	0.7969	NPC82963
Intermediate Similarity	0.7969	NPC2265
Intermediate Similarity	0.7959	NPC473580
Intermediate Similarity	0.7956	NPC88667
Intermediate Similarity	0.7947	NPC63931
Intermediate Similarity	0.7943	NPC168861
Intermediate Similarity	0.7937	NPC474584
Intermediate Similarity	0.7929	NPC471201
Intermediate Similarity	0.7929	NPC214988
Intermediate Similarity	0.7926	NPC145888
Intermediate Similarity	0.7926	NPC161593
Intermediate Similarity	0.7926	NPC16031
Intermediate Similarity	0.7914	NPC64205
Intermediate Similarity	0.7914	NPC6913
Intermediate Similarity	0.7891	NPC39431
Intermediate Similarity	0.7867	NPC469243
Intermediate Similarity	0.7862	NPC132771
Intermediate Similarity	0.7843	NPC209463
Intermediate Similarity	0.784	NPC145638
Intermediate Similarity	0.784	NPC290566
Intermediate Similarity	0.7823	NPC262166
Intermediate Similarity	0.7823	NPC142297
Intermediate Similarity	0.782	NPC35996
Intermediate Similarity	0.7787	NPC178902
Intermediate Similarity	0.7752	NPC10286
Intermediate Similarity	0.7752	NPC213
Intermediate Similarity	0.7748	NPC475544
Intermediate Similarity	0.7742	NPC475204
Intermediate Similarity	0.7742	NPC475123
Intermediate Similarity	0.7734	NPC309808
Intermediate Similarity	0.7727	NPC190663
Intermediate Similarity	0.7718	NPC476268
Intermediate Similarity	0.7717	NPC227553
Intermediate Similarity	0.7712	NPC223207
Intermediate Similarity	0.7704	NPC4974
Intermediate Similarity	0.7669	NPC56634
Intermediate Similarity	0.7662	NPC304074
Intermediate Similarity	0.7662	NPC290755
Intermediate Similarity	0.7662	NPC471771
Intermediate Similarity	0.7643	NPC306804
Intermediate Similarity	0.7643	NPC273755
Intermediate Similarity	0.7643	NPC267237
Intermediate Similarity	0.7643	NPC248670
Intermediate Similarity	0.7638	NPC319579
Intermediate Similarity	0.7634	NPC169328
Intermediate Similarity	0.7626	NPC275538
Intermediate Similarity	0.7626	NPC48909
Intermediate Similarity	0.7619	NPC96224
Intermediate Similarity	0.7619	NPC24101
Intermediate Similarity	0.7616	NPC56635
Intermediate Similarity	0.7616	NPC212699
Intermediate Similarity	0.7616	NPC207675
Intermediate Similarity	0.7615	NPC197470
Intermediate Similarity	0.7613	NPC294516
Intermediate Similarity	0.7613	NPC107938
Intermediate Similarity	0.7612	NPC160493
Intermediate Similarity	0.7603	NPC16188
Intermediate Similarity	0.76	NPC244509
Intermediate Similarity	0.7595	NPC471165
Intermediate Similarity	0.7594	NPC80150
Intermediate Similarity	0.7591	NPC321561
Intermediate Similarity	0.7584	NPC56685
Intermediate Similarity	0.758	NPC89831
Intermediate Similarity	0.7578	NPC163674
Intermediate Similarity	0.7578	NPC473404
Intermediate Similarity	0.7578	NPC329011
Intermediate Similarity	0.7576	NPC310467
Intermediate Similarity	0.7574	NPC47667
Intermediate Similarity	0.7568	NPC473491
Intermediate Similarity	0.7548	NPC61004
Intermediate Similarity	0.7547	NPC50016
Intermediate Similarity	0.7541	NPC125732
Intermediate Similarity	0.7533	NPC476742
Intermediate Similarity	0.7517	NPC66518
Intermediate Similarity	0.7516	NPC274198
Intermediate Similarity	0.7516	NPC198254
Intermediate Similarity	0.7516	NPC40234
Intermediate Similarity	0.75	NPC476989
Intermediate Similarity	0.75	NPC164859
Intermediate Similarity	0.7484	NPC158277
Intermediate Similarity	0.7483	NPC242159
Intermediate Similarity	0.7483	NPC313694
Intermediate Similarity	0.7483	NPC476741
Intermediate Similarity	0.748	NPC153690
Intermediate Similarity	0.748	NPC31274
Intermediate Similarity	0.7468	NPC230611
Intermediate Similarity	0.7465	NPC470441
Intermediate Similarity	0.7463	NPC478015
Intermediate Similarity	0.7463	NPC476183
Intermediate Similarity	0.7463	NPC478016
Intermediate Similarity	0.7463	NPC478014
Intermediate Similarity	0.7459	NPC107619
Intermediate Similarity	0.7453	NPC45037
Intermediate Similarity	0.7453	NPC194671
Intermediate Similarity	0.7453	NPC269750
Intermediate Similarity	0.7452	NPC280022
Intermediate Similarity	0.7451	NPC244336
Intermediate Similarity	0.745	NPC476743
Intermediate Similarity	0.745	NPC324081
Intermediate Similarity	0.7444	NPC237420
Intermediate Similarity	0.7421	NPC137627
Intermediate Similarity	0.7407	NPC476184
Intermediate Similarity	0.7407	NPC476281
Intermediate Similarity	0.7405	NPC276506
Intermediate Similarity	0.74	NPC476744
Intermediate Similarity	0.74	NPC233702
Intermediate Similarity	0.7388	NPC268572
Intermediate Similarity	0.7386	NPC323336
Intermediate Similarity	0.7386	NPC326349
Intermediate Similarity	0.7385	NPC273814
Intermediate Similarity	0.7379	NPC241086
Intermediate Similarity	0.7379	NPC259800
Intermediate Similarity	0.7379	NPC318984
Intermediate Similarity	0.7379	NPC282087
Intermediate Similarity	0.7379	NPC328137
Intermediate Similarity	0.7379	NPC317741
Intermediate Similarity	0.7379	NPC318028
Intermediate Similarity	0.7376	NPC257390
Intermediate Similarity	0.7375	NPC476227
Intermediate Similarity	0.7375	NPC279871
Intermediate Similarity	0.7375	NPC473354
Intermediate Similarity	0.7375	NPC159767
Intermediate Similarity	0.7375	NPC473402
Intermediate Similarity	0.7375	NPC26108
Intermediate Similarity	0.7375	NPC155506
Intermediate Similarity	0.7372	NPC307020
Intermediate Similarity	0.7372	NPC472923
Intermediate Similarity	0.7368	NPC137096
Intermediate Similarity	0.7365	NPC119569
Intermediate Similarity	0.7364	NPC63345
Intermediate Similarity	0.7362	NPC477637
Intermediate Similarity	0.7351	NPC5194
Intermediate Similarity	0.7351	NPC202198
Intermediate Similarity	0.7351	NPC261934
Intermediate Similarity	0.7338	NPC199738
Intermediate Similarity	0.7338	NPC210950
Intermediate Similarity	0.7333	NPC45777
Intermediate Similarity	0.7333	NPC477061
Intermediate Similarity	0.7329	NPC196243
Intermediate Similarity	0.7324	NPC474753
Intermediate Similarity	0.7319	NPC95733
Intermediate Similarity	0.7319	NPC474479
Intermediate Similarity	0.7319	NPC62101
Intermediate Similarity	0.7317	NPC226096
Intermediate Similarity	0.7317	NPC108606
Intermediate Similarity	0.7317	NPC164514
Intermediate Similarity	0.7317	NPC303611
Intermediate Similarity	0.7317	NPC290515
Intermediate Similarity	0.7305	NPC102959
Intermediate Similarity	0.7299	NPC476278
Intermediate Similarity	0.7297	NPC473804
Intermediate Similarity	0.7296	NPC196091
Intermediate Similarity	0.729	NPC476194
Intermediate Similarity	0.7287	NPC326187
Intermediate Similarity	0.7286	NPC477839
Intermediate Similarity	0.7279	NPC326241
Intermediate Similarity	0.7279	NPC473051
Intermediate Similarity	0.7279	NPC13696
Intermediate Similarity	0.7279	NPC204546

Drug Structure

NPD3136 OpenBabel08211702562D 34 34 0 0 1 0 0 0 0 0999 V2000 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 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 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 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 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 1 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 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 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 4.3301 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 N 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 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 6.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.0000 0.0000 O 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 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 8 1 1 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 7 1 1 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 9 1 6 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 21 2 3 0 0 0 16 24 1 0 0 0 0 17 20 2 3 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 27 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011044
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	381.19
ALogP	-1.6423
MLogP	2.45
XLogP	-1.518
HDA	8
HBD	6
Rotatable Bonds	18
TPSA	168.96
RO5 Violation	1