NPASS drugs

Drug Information

Drug ID:	NPD3107
Drug Name:	YT-146
Molecular Formula:	C18H25N5O4
Canonical SMILES:	CCCCCCC#Cc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
Standard InCHI:	InChI=1S/C18H25N5O4/c1-2-3-4-5-6-7-8-12-21-16(19)13-17(22-12)23(10-20-13)18-15(26)14(25)11(9-24)27-18/h10-11,14-15,18,24-26H,2-6,9H2,1H3,(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
Standard InCHIKey:	NVGGIHKSKVAPEY-XKLVTHTNSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3107

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	236
0.1-0.2	17782
0.2-0.3	9057
0.3-0.4	2901
0.4-0.5	709
0.5-0.6	77
0.6-0.7	42
0.7-0.8	31
0.8-0.85	21
0.85-0.9	18
0.9-0.95	15
0.95-1	1

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	0.95	NPC189068
High Similarity	0.9433	NPC309832
High Similarity	0.9433	NPC219313
High Similarity	0.9429	NPC107374
High Similarity	0.9429	NPC21448
High Similarity	0.9429	NPC156461
High Similarity	0.9362	NPC164665
High Similarity	0.9296	NPC269827
High Similarity	0.9286	NPC229974
High Similarity	0.9143	NPC161659
High Similarity	0.9143	NPC209525
High Similarity	0.9143	NPC317821
High Similarity	0.9041	NPC185991
High Similarity	0.9041	NPC211025
High Similarity	0.9041	NPC85689
High Similarity	0.9014	NPC314152
High Similarity	0.8993	NPC239737
High Similarity	0.8986	NPC174802
High Similarity	0.898	NPC321814
High Similarity	0.898	NPC472816
High Similarity	0.8919	NPC164952
High Similarity	0.8919	NPC130586
High Similarity	0.8919	NPC212551
High Similarity	0.8919	NPC302778
High Similarity	0.8867	NPC226245
High Similarity	0.8836	NPC121222
High Similarity	0.88	NPC224076
High Similarity	0.8784	NPC161224
High Similarity	0.8742	NPC316618
High Similarity	0.8725	NPC207633
High Similarity	0.8671	NPC129756
High Similarity	0.8649	NPC136349
High Similarity	0.8591	NPC150853
High Similarity	0.8581	NPC323091
Intermediate Similarity	0.8497	NPC313754
Intermediate Similarity	0.8497	NPC54320
Intermediate Similarity	0.8497	NPC311197
Intermediate Similarity	0.8477	NPC328479
Intermediate Similarity	0.8462	NPC320818
Intermediate Similarity	0.8442	NPC195140
Intermediate Similarity	0.8431	NPC52238
Intermediate Similarity	0.8345	NPC33996
Intermediate Similarity	0.8333	NPC189261
Intermediate Similarity	0.8272	NPC326529
Intermediate Similarity	0.825	NPC290959
Intermediate Similarity	0.8221	NPC324198
Intermediate Similarity	0.8221	NPC319100
Intermediate Similarity	0.816	NPC313897
Intermediate Similarity	0.8141	NPC93365
Intermediate Similarity	0.8137	NPC326082
Intermediate Similarity	0.8125	NPC325906
Intermediate Similarity	0.8125	NPC261595
Intermediate Similarity	0.8075	NPC321458
Intermediate Similarity	0.8075	NPC324033
Intermediate Similarity	0.8063	NPC324484
Intermediate Similarity	0.7929	NPC24589
Intermediate Similarity	0.7895	NPC78941
Intermediate Similarity	0.7895	NPC282458
Intermediate Similarity	0.7838	NPC61198
Intermediate Similarity	0.7771	NPC321052
Intermediate Similarity	0.777	NPC262926
Intermediate Similarity	0.7688	NPC313514
Intermediate Similarity	0.7616	NPC30326
Intermediate Similarity	0.7584	NPC319221
Intermediate Similarity	0.7548	NPC274384
Intermediate Similarity	0.7548	NPC89147
Intermediate Similarity	0.7517	NPC324009
Intermediate Similarity	0.75	NPC64705
Intermediate Similarity	0.75	NPC232408
Intermediate Similarity	0.7484	NPC211820
Intermediate Similarity	0.7484	NPC251233
Intermediate Similarity	0.7468	NPC186619
Intermediate Similarity	0.7436	NPC177169
Intermediate Similarity	0.7436	NPC317746
Intermediate Similarity	0.7419	NPC315642
Intermediate Similarity	0.7419	NPC74306
Intermediate Similarity	0.7377	NPC276373
Intermediate Similarity	0.7372	NPC318590
Intermediate Similarity	0.7337	NPC5802
Intermediate Similarity	0.7312	NPC326694
Intermediate Similarity	0.7297	NPC157821
Intermediate Similarity	0.7186	NPC14590
Intermediate Similarity	0.716	NPC33382
Intermediate Similarity	0.7118	NPC168702
Intermediate Similarity	0.7118	NPC125659
Intermediate Similarity	0.7035	NPC222174
Remote Similarity	0.6923	NPC321393
Remote Similarity	0.6869	NPC250178
Remote Similarity	0.6824	NPC327579
Remote Similarity	0.6738	NPC476564
Remote Similarity	0.6731	NPC57279
Remote Similarity	0.671	NPC104011
Remote Similarity	0.6643	NPC87981
Remote Similarity	0.6643	NPC174114
Remote Similarity	0.6627	NPC472834
Remote Similarity	0.6618	NPC160666
Remote Similarity	0.6603	NPC246193
Remote Similarity	0.6601	NPC248007
Remote Similarity	0.6538	NPC21461
Remote Similarity	0.6524	NPC158055
Remote Similarity	0.6495	NPC103388
Remote Similarity	0.6473	NPC107160
Remote Similarity	0.6405	NPC139776
Remote Similarity	0.6395	NPC312187
Remote Similarity	0.6395	NPC4837
Remote Similarity	0.6325	NPC217656
Remote Similarity	0.6319	NPC164845
Remote Similarity	0.6289	NPC287876
Remote Similarity	0.6287	NPC89139
Remote Similarity	0.628	NPC296437
Remote Similarity	0.6242	NPC470266
Remote Similarity	0.6226	NPC14330
Remote Similarity	0.6176	NPC244700
Remote Similarity	0.6168	NPC476433
Remote Similarity	0.6168	NPC476528
Remote Similarity	0.6164	NPC18335
Remote Similarity	0.6131	NPC476013
Remote Similarity	0.6131	NPC476522
Remote Similarity	0.6131	NPC476520
Remote Similarity	0.6131	NPC474986
Remote Similarity	0.6118	NPC476408
Remote Similarity	0.6115	NPC109322
Remote Similarity	0.6114	NPC472833
Remote Similarity	0.6095	NPC476521
Remote Similarity	0.6085	NPC265111
Remote Similarity	0.6043	NPC473585
Remote Similarity	0.6011	NPC18308
Remote Similarity	0.6011	NPC472832
Remote Similarity	0.5935	NPC68938
Remote Similarity	0.5875	NPC180493
Remote Similarity	0.5849	NPC5707
Remote Similarity	0.5844	NPC313547
Remote Similarity	0.5811	NPC476561
Remote Similarity	0.5732	NPC189314
Remote Similarity	0.5695	NPC119133
Remote Similarity	0.5629	NPC476099
Remote Similarity	0.5614	NPC210947

Drug Structure

NPD3107 OpenBabel08211702562D 32 34 0 0 1 0 0 0 0 0999 V2000 2.4644 9.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 8.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 7.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 7.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 6.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 5.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 4.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 3.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3305 2.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1965 1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0625 0.6303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -0.3478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 2.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 2.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -0.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 2.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 2.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -0.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9285 1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 2.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 2.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 8 12 1 0 0 0 0 9 24 1 0 0 0 0 10 20 2 0 0 0 0 10 23 1 0 0 0 0 11 9 1 6 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 1 0 0 0 15 18 1 0 0 0 0 15 26 1 1 0 0 0 16 19 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 23 1 6 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013788
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	375.19
ALogP	-2.727
MLogP	2.45
XLogP	1.753
HDA	9
HBD	4
Rotatable Bonds	11
TPSA	139.54
RO5 Violation	0