NPASS drugs

Drug Information

Drug ID:	NPD5530
Drug Name:	MLN-576
Molecular Formula:	C23H24N4O2
Canonical SMILES:	COc1cccc2c1ccc1c2nc2c(n1)cccc2C(=N[C@@H](CN(C)C)C)O
Standard InCHI:	InChI=1S/C23H24N4O2/c1-14(13-27(2)3)24-23(28)17-8-5-9-18-22(17)26-21-16-7-6-10-20(29-4)15(16)11-12-19(21)25-18/h5-12,14H,13H2,1-4H3,(H,24,28)/t14-/m1/s1
Standard InCHIKey:	ACAXGYADTLFREX-CQSZACIVSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5530

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	405
0.1-0.2	2137
0.2-0.3	10244
0.3-0.4	3287
0.4-0.5	10710
0.5-0.6	2403
0.6-0.7	1349
0.7-0.8	348
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	0.8191	NPC223427
Intermediate Similarity	0.8144	NPC280964
Intermediate Similarity	0.8144	NPC114335
Intermediate Similarity	0.8144	NPC141915
Intermediate Similarity	0.8109	NPC472111
Intermediate Similarity	0.804	NPC315957
Intermediate Similarity	0.801	NPC478074
Intermediate Similarity	0.798	NPC474188
Intermediate Similarity	0.798	NPC193777
Intermediate Similarity	0.7961	NPC112206
Intermediate Similarity	0.7961	NPC202605
Intermediate Similarity	0.7941	NPC470931
Intermediate Similarity	0.7934	NPC227908
Intermediate Similarity	0.7882	NPC16452
Intermediate Similarity	0.7882	NPC36229
Intermediate Similarity	0.7882	NPC476581
Intermediate Similarity	0.7877	NPC280272
Intermediate Similarity	0.7867	NPC86078
Intermediate Similarity	0.7826	NPC208284
Intermediate Similarity	0.782	NPC213530
Intermediate Similarity	0.782	NPC193267
Intermediate Similarity	0.7816	NPC469589
Intermediate Similarity	0.7808	NPC295228
Intermediate Similarity	0.7788	NPC48353
Intermediate Similarity	0.7772	NPC26850
Intermediate Similarity	0.7736	NPC17565
Intermediate Similarity	0.7734	NPC31930
Intermediate Similarity	0.7731	NPC473185
Intermediate Similarity	0.7723	NPC4071
Intermediate Similarity	0.7723	NPC476582
Intermediate Similarity	0.7723	NPC476578
Intermediate Similarity	0.7711	NPC70956
Intermediate Similarity	0.7711	NPC243834
Intermediate Similarity	0.771	NPC118121
Intermediate Similarity	0.7707	NPC165349
Intermediate Similarity	0.7707	NPC274291
Intermediate Similarity	0.7707	NPC264166
Intermediate Similarity	0.7707	NPC329708
Intermediate Similarity	0.7707	NPC137929
Intermediate Similarity	0.7707	NPC47059
Intermediate Similarity	0.7707	NPC118832
Intermediate Similarity	0.7707	NPC164374
Intermediate Similarity	0.7707	NPC475070
Intermediate Similarity	0.7704	NPC314573
Intermediate Similarity	0.77	NPC132642
Intermediate Similarity	0.7696	NPC252251
Intermediate Similarity	0.7696	NPC312872
Intermediate Similarity	0.7689	NPC100079
Intermediate Similarity	0.7689	NPC23614
Intermediate Similarity	0.7688	NPC133140
Intermediate Similarity	0.7688	NPC195268
Intermediate Similarity	0.7685	NPC329793
Intermediate Similarity	0.7685	NPC249040
Intermediate Similarity	0.7685	NPC11017
Intermediate Similarity	0.7685	NPC176538
Intermediate Similarity	0.7681	NPC82548
Intermediate Similarity	0.767	NPC304183
Intermediate Similarity	0.7667	NPC471080
Intermediate Similarity	0.7667	NPC469592
Intermediate Similarity	0.7665	NPC66083
Intermediate Similarity	0.765	NPC470126
Intermediate Similarity	0.7644	NPC174672
Intermediate Similarity	0.7644	NPC201697
Intermediate Similarity	0.763	NPC235076
Intermediate Similarity	0.7628	NPC122463
Intermediate Similarity	0.7626	NPC477531
Intermediate Similarity	0.7626	NPC246700
Intermediate Similarity	0.7619	NPC94157
Intermediate Similarity	0.7619	NPC294620
Intermediate Similarity	0.7619	NPC53069
Intermediate Similarity	0.7619	NPC473180
Intermediate Similarity	0.7619	NPC296482
Intermediate Similarity	0.7619	NPC202768
Intermediate Similarity	0.7619	NPC251160
Intermediate Similarity	0.7617	NPC283152
Intermediate Similarity	0.7615	NPC253580
Intermediate Similarity	0.7609	NPC26872
Intermediate Similarity	0.7608	NPC167860
Intermediate Similarity	0.7608	NPC123976
Intermediate Similarity	0.7606	NPC204446
Intermediate Similarity	0.7598	NPC329747
Intermediate Similarity	0.7596	NPC475910
Intermediate Similarity	0.7594	NPC285635
Intermediate Similarity	0.7593	NPC65277
Intermediate Similarity	0.7585	NPC475841
Intermediate Similarity	0.7585	NPC474145
Intermediate Similarity	0.7583	NPC149471
Intermediate Similarity	0.7583	NPC271215
Intermediate Similarity	0.7581	NPC310118
Intermediate Similarity	0.758	NPC209174
Intermediate Similarity	0.7573	NPC469440
Intermediate Similarity	0.7573	NPC475774
Intermediate Similarity	0.757	NPC473179
Intermediate Similarity	0.757	NPC46451
Intermediate Similarity	0.7563	NPC42591
Intermediate Similarity	0.7561	NPC470586
Intermediate Similarity	0.7553	NPC177404
Intermediate Similarity	0.7545	NPC201508
Intermediate Similarity	0.7538	NPC110741
Intermediate Similarity	0.7537	NPC153042
Intermediate Similarity	0.7536	NPC472098
Intermediate Similarity	0.7525	NPC61350
Intermediate Similarity	0.7525	NPC276674
Intermediate Similarity	0.7525	NPC33902
Intermediate Similarity	0.7525	NPC131017
Intermediate Similarity	0.7524	NPC199667
Intermediate Similarity	0.7524	NPC5145
Intermediate Similarity	0.7524	NPC475112
Intermediate Similarity	0.7524	NPC475085
Intermediate Similarity	0.7524	NPC471304
Intermediate Similarity	0.7524	NPC290689
Intermediate Similarity	0.7524	NPC188420
Intermediate Similarity	0.7524	NPC291535
Intermediate Similarity	0.7523	NPC173080
Intermediate Similarity	0.7523	NPC469594
Intermediate Similarity	0.7523	NPC200888
Intermediate Similarity	0.7512	NPC234197
Intermediate Similarity	0.7488	NPC162484
Intermediate Similarity	0.7477	NPC304926
Intermediate Similarity	0.7477	NPC473182
Intermediate Similarity	0.7477	NPC96584
Intermediate Similarity	0.7477	NPC98371
Intermediate Similarity	0.7477	NPC255800
Intermediate Similarity	0.7477	NPC476041
Intermediate Similarity	0.7477	NPC313884
Intermediate Similarity	0.7476	NPC232727
Intermediate Similarity	0.7476	NPC174758
Intermediate Similarity	0.7476	NPC473181
Intermediate Similarity	0.7476	NPC267423
Intermediate Similarity	0.7474	NPC288943
Intermediate Similarity	0.7464	NPC313189
Intermediate Similarity	0.7463	NPC287437
Intermediate Similarity	0.7463	NPC469390
Intermediate Similarity	0.7462	NPC176127
Intermediate Similarity	0.7455	NPC473183
Intermediate Similarity	0.7455	NPC314954
Intermediate Similarity	0.7454	NPC174049
Intermediate Similarity	0.7453	NPC96405
Intermediate Similarity	0.7453	NPC171409
Intermediate Similarity	0.7452	NPC285558
Intermediate Similarity	0.7451	NPC267928
Intermediate Similarity	0.7451	NPC224928
Intermediate Similarity	0.745	NPC128751
Intermediate Similarity	0.7446	NPC288445
Intermediate Similarity	0.7443	NPC202503
Intermediate Similarity	0.7441	NPC470020
Intermediate Similarity	0.7437	NPC204385
Intermediate Similarity	0.7436	NPC285941
Intermediate Similarity	0.7434	NPC477066
Intermediate Similarity	0.7432	NPC469554
Intermediate Similarity	0.743	NPC8022
Intermediate Similarity	0.743	NPC470799
Intermediate Similarity	0.7427	NPC477019
Intermediate Similarity	0.7424	NPC62069
Intermediate Similarity	0.7421	NPC118511
Intermediate Similarity	0.7419	NPC477532
Intermediate Similarity	0.7416	NPC476106
Intermediate Similarity	0.7415	NPC72211
Intermediate Similarity	0.7413	NPC106833
Intermediate Similarity	0.7413	NPC469497
Intermediate Similarity	0.7411	NPC118776
Intermediate Similarity	0.7409	NPC258773
Intermediate Similarity	0.7409	NPC110151
Intermediate Similarity	0.7404	NPC245816
Intermediate Similarity	0.7404	NPC476138
Intermediate Similarity	0.7401	NPC478081
Intermediate Similarity	0.7393	NPC476116
Intermediate Similarity	0.7389	NPC307963
Intermediate Similarity	0.7379	NPC128823
Intermediate Similarity	0.7376	NPC476997
Intermediate Similarity	0.7373	NPC472099
Intermediate Similarity	0.7373	NPC128115
Intermediate Similarity	0.7373	NPC477533
Intermediate Similarity	0.7371	NPC264176
Intermediate Similarity	0.7371	NPC26679
Intermediate Similarity	0.7366	NPC473184
Intermediate Similarity	0.7364	NPC470018
Intermediate Similarity	0.7364	NPC214980
Intermediate Similarity	0.7363	NPC320088
Intermediate Similarity	0.7361	NPC96321
Intermediate Similarity	0.7361	NPC473822
Intermediate Similarity	0.736	NPC478032
Intermediate Similarity	0.7356	NPC211813
Intermediate Similarity	0.7354	NPC101543
Intermediate Similarity	0.7353	NPC195314
Intermediate Similarity	0.7352	NPC322482
Intermediate Similarity	0.7349	NPC148183
Intermediate Similarity	0.7349	NPC152768
Intermediate Similarity	0.7345	NPC30540
Intermediate Similarity	0.7342	NPC476996
Intermediate Similarity	0.7342	NPC476998
Intermediate Similarity	0.7336	NPC208522
Intermediate Similarity	0.7333	NPC470164
Intermediate Similarity	0.7333	NPC323345
Intermediate Similarity	0.733	NPC74575
Intermediate Similarity	0.7325	NPC478082
Intermediate Similarity	0.7325	NPC473540
Intermediate Similarity	0.7325	NPC477067
Intermediate Similarity	0.7323	NPC206201
Intermediate Similarity	0.7321	NPC200836

Drug Structure

NPD5530 OpenBabel08211708292D 30 33 0 0 1 0 0 0 0 0999 V2000 -1.7321 3.0000 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 -4.3301 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 -2.5981 -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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 3.4641 1.0000 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 1.7321 -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 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 -0.8660 -0.5000 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 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 29 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 20 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 1 1 1 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 29 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 3 0 0 0 23 28 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012646
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.19
ALogP	-0.0152
MLogP	3.33
XLogP	4.02
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	70.84
RO5 Violation	0