NPASS drugs

Drug Information

Drug ID:	NPD1526
Drug Name:	Andolast
Molecular Formula:	C15H11N9O
Canonical SMILES:	OC(=Nc1ccc(cc1)c1n[nH]nn1)c1ccc(cc1)c1n[nH]nn1
Standard InCHI:	InChI=1S/C15H11N9O/c25-15(11-3-1-9(2-4-11)13-17-21-22-18-13)16-12-7-5-10(6-8-12)14-19-23-24-20-14/h1-8H,(H,16,25)(H,17,18,21,22)(H,19,20,23,24)
Standard InCHIKey:	VXEBMQZDPONDFB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1526

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	351
0.1-0.2	2810
0.2-0.3	10146
0.3-0.4	11532
0.4-0.5	4943
0.5-0.6	1082
0.6-0.7	26
0.7-0.8	0
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
Remote Similarity	0.6687	NPC477890
Remote Similarity	0.6622	NPC147957
Remote Similarity	0.6573	NPC37584
Remote Similarity	0.6491	NPC477889
Remote Similarity	0.6392	NPC226662
Remote Similarity	0.6316	NPC195314
Remote Similarity	0.6225	NPC317031
Remote Similarity	0.6209	NPC56618
Remote Similarity	0.6207	NPC141353
Remote Similarity	0.6199	NPC288445
Remote Similarity	0.6188	NPC208060
Remote Similarity	0.6167	NPC477888
Remote Similarity	0.6135	NPC184437
Remote Similarity	0.6111	NPC476689
Remote Similarity	0.6111	NPC278874
Remote Similarity	0.6111	NPC476685
Remote Similarity	0.6111	NPC476687
Remote Similarity	0.6075	NPC477891
Remote Similarity	0.6069	NPC178681
Remote Similarity	0.6064	NPC473189
Remote Similarity	0.6054	NPC88363
Remote Similarity	0.6044	NPC105758
Remote Similarity	0.6044	NPC476686
Remote Similarity	0.6044	NPC476688
Remote Similarity	0.6036	NPC60553
Remote Similarity	0.6011	NPC131718
Remote Similarity	0.5989	NPC144114
Remote Similarity	0.5978	NPC224632
Remote Similarity	0.5957	NPC212535
Remote Similarity	0.5955	NPC92796
Remote Similarity	0.5955	NPC135141
Remote Similarity	0.5949	NPC472193
Remote Similarity	0.5948	NPC470550
Remote Similarity	0.5948	NPC205652
Remote Similarity	0.5944	NPC476118
Remote Similarity	0.5928	NPC126637
Remote Similarity	0.5926	NPC190007
Remote Similarity	0.5926	NPC259098
Remote Similarity	0.5926	NPC197680
Remote Similarity	0.5924	NPC130570
Remote Similarity	0.5924	NPC34508
Remote Similarity	0.5924	NPC474409
Remote Similarity	0.5916	NPC473177
Remote Similarity	0.5914	NPC59269
Remote Similarity	0.5904	NPC314394
Remote Similarity	0.5895	NPC94943
Remote Similarity	0.5882	NPC470090
Remote Similarity	0.5873	NPC48938
Remote Similarity	0.587	NPC158129
Remote Similarity	0.5856	NPC102423
Remote Similarity	0.5856	NPC159319
Remote Similarity	0.5839	NPC205946
Remote Similarity	0.5838	NPC313791
Remote Similarity	0.5833	NPC33168
Remote Similarity	0.5825	NPC294620
Remote Similarity	0.5815	NPC164664
Remote Similarity	0.5812	NPC15102
Remote Similarity	0.5812	NPC476319
Remote Similarity	0.5805	NPC254798
Remote Similarity	0.5803	NPC128751
Remote Similarity	0.5803	NPC246700
Remote Similarity	0.5798	NPC72980
Remote Similarity	0.5798	NPC270009
Remote Similarity	0.5797	NPC31700
Remote Similarity	0.5773	NPC469497
Remote Similarity	0.5773	NPC106833
Remote Similarity	0.5772	NPC211551
Remote Similarity	0.5771	NPC300596
Remote Similarity	0.5771	NPC237649
Remote Similarity	0.5769	NPC32028
Remote Similarity	0.5765	NPC473178
Remote Similarity	0.5759	NPC472294
Remote Similarity	0.5753	NPC471294
Remote Similarity	0.5751	NPC254762
Remote Similarity	0.5749	NPC471603
Remote Similarity	0.5742	NPC62995
Remote Similarity	0.5741	NPC325013
Remote Similarity	0.5739	NPC124005
Remote Similarity	0.5737	NPC192270
Remote Similarity	0.5732	NPC101372
Remote Similarity	0.5722	NPC46413
Remote Similarity	0.5714	NPC324149
Remote Similarity	0.5714	NPC129042
Remote Similarity	0.5714	NPC16667
Remote Similarity	0.5714	NPC315214
Remote Similarity	0.5714	NPC47298
Remote Similarity	0.5698	NPC38736
Remote Similarity	0.5691	NPC134586
Remote Similarity	0.569	NPC242556
Remote Similarity	0.5684	NPC478032
Remote Similarity	0.5683	NPC8104
Remote Similarity	0.5683	NPC97367
Remote Similarity	0.5676	NPC154293
Remote Similarity	0.5671	NPC476950
Remote Similarity	0.5668	NPC315822
Remote Similarity	0.5667	NPC285469
Remote Similarity	0.5661	NPC211997
Remote Similarity	0.5659	NPC322644
Remote Similarity	0.5657	NPC259678
Remote Similarity	0.565	NPC37548
Remote Similarity	0.565	NPC131887
Remote Similarity	0.5645	NPC126481
Remote Similarity	0.5644	NPC474926
Remote Similarity	0.5643	NPC198747
Remote Similarity	0.5641	NPC472289
Remote Similarity	0.5641	NPC321708
Remote Similarity	0.5635	NPC212742
Remote Similarity	0.5635	NPC99666
Remote Similarity	0.5634	NPC78154
Remote Similarity	0.5628	NPC476231
Remote Similarity	0.5625	NPC220765
Remote Similarity	0.5625	NPC476483
Remote Similarity	0.5622	NPC32200
Remote Similarity	0.5614	NPC181527
Remote Similarity	0.5608	NPC288785
Remote Similarity	0.5605	NPC222982
Remote Similarity	0.5604	NPC67056
Remote Similarity	0.5602	NPC98371
Remote Similarity	0.5602	NPC313884
Remote Similarity	0.5602	NPC198339
Remote Similarity	0.56	NPC70956
Remote Similarity	0.56	NPC243834
Remote Similarity	0.56	NPC77555
Remote Similarity	0.56	NPC153042

Drug Structure

NPD1526 OpenBabel08211701082D 28 31 0 0 0 0 0 0 0 0999 V2000 -6.2788 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -1.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2218 -1.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9128 -2.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -2.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 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 -6.2788 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 -3.6454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 4.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 16 2 3 0 0 0 15 25 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002863
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	333.11
ALogP	-0.9224
MLogP	2.01
XLogP	4.226
HDA	10
HBD	3
Rotatable Bonds	5
TPSA	141.51
RO5 Violation	0