NPASS drugs

Drug Information

Drug ID:	NPD6092
Drug Name:	MLN-1021
Molecular Formula:	C24H36N10O5S2
Canonical SMILES:	OC(=N[C@H](C(=O)c1nccs1)CCCNC(=N)N)CN=C([C@H](NS(=O)(=O)Cc1ccccc1)CCCNC(=N)N)O
Standard InCHI:	InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)33-19(35)14-32-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,34H,4-5,8-11,14-15H2,(H,32,37)(H,33,35)(H4,25,26,30)(H4,27,28,31)/t17-,18+/m0/s1
Standard InCHIKey:	BZGZTAKGLPGMAV-ZWKOTPCHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6092

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	232
0.1-0.2	2709
0.2-0.3	15192
0.3-0.4	9304
0.4-0.5	2570
0.5-0.6	850
0.6-0.7	30
0.7-0.8	3
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
Intermediate Similarity	0.734	NPC161143
Intermediate Similarity	0.7143	NPC239660
Intermediate Similarity	0.7143	NPC106235
Remote Similarity	0.6821	NPC96016
Remote Similarity	0.6699	NPC75498
Remote Similarity	0.6667	NPC475920
Remote Similarity	0.6436	NPC122427
Remote Similarity	0.6429	NPC257511
Remote Similarity	0.6373	NPC165538
Remote Similarity	0.6355	NPC329961
Remote Similarity	0.634	NPC476103
Remote Similarity	0.6263	NPC161242
Remote Similarity	0.6256	NPC475196
Remote Similarity	0.6221	NPC31385
Remote Similarity	0.6221	NPC75726
Remote Similarity	0.6221	NPC110602
Remote Similarity	0.6205	NPC24990
Remote Similarity	0.62	NPC229160
Remote Similarity	0.62	NPC263485
Remote Similarity	0.62	NPC25316
Remote Similarity	0.6181	NPC476080
Remote Similarity	0.6181	NPC475534
Remote Similarity	0.615	NPC475330
Remote Similarity	0.6121	NPC473376
Remote Similarity	0.6119	NPC174652
Remote Similarity	0.6109	NPC238945
Remote Similarity	0.6102	NPC477420
Remote Similarity	0.6102	NPC477418
Remote Similarity	0.61	NPC248454
Remote Similarity	0.6075	NPC138562
Remote Similarity	0.6027	NPC320968
Remote Similarity	0.6019	NPC272483
Remote Similarity	0.6	NPC143325
Remote Similarity	0.599	NPC283219
Remote Similarity	0.598	NPC163055
Remote Similarity	0.5973	NPC54744
Remote Similarity	0.5971	NPC235684
Remote Similarity	0.5961	NPC164228
Remote Similarity	0.5956	NPC89489
Remote Similarity	0.5936	NPC14877
Remote Similarity	0.5936	NPC145178
Remote Similarity	0.5936	NPC475350
Remote Similarity	0.5934	NPC314835
Remote Similarity	0.5924	NPC294693
Remote Similarity	0.592	NPC203468
Remote Similarity	0.592	NPC110500
Remote Similarity	0.592	NPC149155
Remote Similarity	0.5917	NPC323927
Remote Similarity	0.5915	NPC171317
Remote Similarity	0.5911	NPC126709
Remote Similarity	0.5911	NPC248041
Remote Similarity	0.5909	NPC160105
Remote Similarity	0.5891	NPC267885
Remote Similarity	0.5877	NPC64216
Remote Similarity	0.5871	NPC314603
Remote Similarity	0.5859	NPC473317
Remote Similarity	0.5856	NPC251036
Remote Similarity	0.5837	NPC321708
Remote Similarity	0.5837	NPC213629
Remote Similarity	0.5833	NPC300315
Remote Similarity	0.583	NPC41982
Remote Similarity	0.5817	NPC94752
Remote Similarity	0.5812	NPC63279
Remote Similarity	0.5805	NPC153554
Remote Similarity	0.5803	NPC216713
Remote Similarity	0.5801	NPC323244
Remote Similarity	0.5795	NPC324850
Remote Similarity	0.5789	NPC17059
Remote Similarity	0.5787	NPC297642
Remote Similarity	0.5784	NPC84827
Remote Similarity	0.5784	NPC14113
Remote Similarity	0.5784	NPC145885
Remote Similarity	0.5783	NPC125597
Remote Similarity	0.5783	NPC19170
Remote Similarity	0.5769	NPC49051
Remote Similarity	0.5764	NPC17698
Remote Similarity	0.5761	NPC478030
Remote Similarity	0.5755	NPC304187
Remote Similarity	0.5755	NPC473342
Remote Similarity	0.5755	NPC477167
Remote Similarity	0.5755	NPC477166
Remote Similarity	0.5752	NPC79386
Remote Similarity	0.5751	NPC69843
Remote Similarity	0.5737	NPC311658
Remote Similarity	0.5734	NPC476874
Remote Similarity	0.5721	NPC129486
Remote Similarity	0.5721	NPC78020
Remote Similarity	0.5721	NPC228835
Remote Similarity	0.5714	NPC322878
Remote Similarity	0.5714	NPC475532
Remote Similarity	0.5708	NPC297862
Remote Similarity	0.5702	NPC328924
Remote Similarity	0.5699	NPC282531
Remote Similarity	0.5699	NPC300443
Remote Similarity	0.5688	NPC475506
Remote Similarity	0.5686	NPC469938
Remote Similarity	0.5686	NPC165285
Remote Similarity	0.5685	NPC315252
Remote Similarity	0.568	NPC55772
Remote Similarity	0.5672	NPC49954
Remote Similarity	0.5672	NPC474561
Remote Similarity	0.5669	NPC478013
Remote Similarity	0.5667	NPC477937
Remote Similarity	0.5662	NPC155143
Remote Similarity	0.565	NPC162860
Remote Similarity	0.5644	NPC63751
Remote Similarity	0.564	NPC23476
Remote Similarity	0.564	NPC477415
Remote Similarity	0.564	NPC474259
Remote Similarity	0.5636	NPC89987
Remote Similarity	0.5634	NPC473763
Remote Similarity	0.5634	NPC117244
Remote Similarity	0.5631	NPC54420
Remote Similarity	0.5628	NPC279918
Remote Similarity	0.5622	NPC473640
Remote Similarity	0.5622	NPC15068
Remote Similarity	0.5612	NPC259644
Remote Similarity	0.5612	NPC25008
Remote Similarity	0.5612	NPC469760
Remote Similarity	0.5612	NPC469786
Remote Similarity	0.5612	NPC469765
Remote Similarity	0.5612	NPC469763
Remote Similarity	0.5612	NPC73952
Remote Similarity	0.5608	NPC468984
Remote Similarity	0.5606	NPC24617
Remote Similarity	0.5606	NPC469762
Remote Similarity	0.5604	NPC11126
Remote Similarity	0.5602	NPC314114
Remote Similarity	0.56	NPC477417
Remote Similarity	0.56	NPC282231
Remote Similarity	0.56	NPC477419
Remote Similarity	0.56	NPC254088

Drug Structure

NPD6092 OpenBabel08211708292D 52 53 0 0 1 0 0 0 0 0999 V2000 -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 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 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 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 -4.0000 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 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -7.5000 0.0000 N 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 -3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -5.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 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 2.5981 -1.5000 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 0.0000 -1.0000 0.0000 N 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 5.1962 -3.0000 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -4.0933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -8.5000 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 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -8.5000 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 -0.8660 -1.5000 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 0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 17 8 1 6 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 9 1 1 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 33 2 3 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 2 0 0 0 0 21 32 2 3 0 0 0 21 37 1 0 0 0 0 22 29 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 23 30 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 34 41 1 0 0 0 0 34 50 1 0 0 0 0 35 51 1 0 0 0 0 37 52 1 0 0 0 0 38 41 2 0 0 0 0 39 41 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000845
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	608.23
ALogP	-3.3451
MLogP	2.23
XLogP	1.784
HDA	15
HBD	9
Rotatable Bonds	24
TPSA	301.73
RO5 Violation	3