NPASS drugs

Drug Information

Drug ID:	NPD5972
Drug Name:	SC-51316
Molecular Formula:	C24H29N7O
Canonical SMILES:	CCCCc1nn(c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CCCC
Standard InCHI:	InChI=1S/C24H29N7O/c1-3-5-11-22-27-31(16-6-4-2)24(32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23-25-28-29-26-23/h7-10,12-15H,3-6,11,16-17H2,1-2H3,(H,25,26,28,29)
Standard InCHIKey:	STODEQQYGGTXOS-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5972

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	493
0.1-0.2	3914
0.2-0.3	14631
0.3-0.4	8054
0.4-0.5	3116
0.5-0.6	679
0.6-0.7	3
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	0.6209	NPC317054
Remote Similarity	0.6203	NPC52764
Remote Similarity	0.6078	NPC317031
Remote Similarity	0.5989	NPC16659
Remote Similarity	0.5988	NPC204141
Remote Similarity	0.5988	NPC470440
Remote Similarity	0.5974	NPC288232
Remote Similarity	0.5962	NPC264580
Remote Similarity	0.5936	NPC265710
Remote Similarity	0.5934	NPC49217
Remote Similarity	0.5882	NPC104483
Remote Similarity	0.5882	NPC240088
Remote Similarity	0.5882	NPC473380
Remote Similarity	0.5866	NPC477887
Remote Similarity	0.5852	NPC33421
Remote Similarity	0.5843	NPC476219
Remote Similarity	0.5843	NPC476297
Remote Similarity	0.5829	NPC109787
Remote Similarity	0.5829	NPC114209
Remote Similarity	0.5828	NPC164802
Remote Similarity	0.5828	NPC478079
Remote Similarity	0.581	NPC51054
Remote Similarity	0.5804	NPC322040
Remote Similarity	0.5796	NPC192209
Remote Similarity	0.5787	NPC200214
Remote Similarity	0.5778	NPC316910
Remote Similarity	0.5769	NPC470203
Remote Similarity	0.5765	NPC125746
Remote Similarity	0.5756	NPC238499
Remote Similarity	0.5756	NPC2949
Remote Similarity	0.5756	NPC59084
Remote Similarity	0.5751	NPC17273
Remote Similarity	0.5751	NPC135601
Remote Similarity	0.5751	NPC141612
Remote Similarity	0.5749	NPC475450
Remote Similarity	0.5746	NPC6436
Remote Similarity	0.5742	NPC187036
Remote Similarity	0.574	NPC198988
Remote Similarity	0.5732	NPC145754
Remote Similarity	0.5729	NPC21429
Remote Similarity	0.5723	NPC473868
Remote Similarity	0.5723	NPC63157
Remote Similarity	0.5714	NPC470204
Remote Similarity	0.5698	NPC312092
Remote Similarity	0.5696	NPC476566
Remote Similarity	0.5696	NPC313449
Remote Similarity	0.5689	NPC22079
Remote Similarity	0.5682	NPC143872
Remote Similarity	0.5677	NPC470205
Remote Similarity	0.5674	NPC53947
Remote Similarity	0.5673	NPC251722
Remote Similarity	0.5673	NPC469560
Remote Similarity	0.5673	NPC314102
Remote Similarity	0.5673	NPC150259
Remote Similarity	0.5663	NPC9856
Remote Similarity	0.5659	NPC206819
Remote Similarity	0.5659	NPC475990
Remote Similarity	0.5659	NPC221786
Remote Similarity	0.5659	NPC474880
Remote Similarity	0.5659	NPC318065
Remote Similarity	0.5659	NPC56765
Remote Similarity	0.5655	NPC101165
Remote Similarity	0.5652	NPC478182
Remote Similarity	0.5642	NPC469975
Remote Similarity	0.5642	NPC117032
Remote Similarity	0.5641	NPC296163
Remote Similarity	0.5638	NPC161861
Remote Similarity	0.5636	NPC250361
Remote Similarity	0.5629	NPC473587
Remote Similarity	0.5628	NPC215584
Remote Similarity	0.5628	NPC44773
Remote Similarity	0.5628	NPC229173
Remote Similarity	0.5625	NPC143603
Remote Similarity	0.5625	NPC91958
Remote Similarity	0.5622	NPC2165
Remote Similarity	0.5622	NPC195507
Remote Similarity	0.5614	NPC325252
Remote Similarity	0.5611	NPC281094
Remote Similarity	0.5611	NPC200743
Remote Similarity	0.5608	NPC471579
Remote Similarity	0.5607	NPC73767
Remote Similarity	0.5607	NPC88097
Remote Similarity	0.5604	NPC286427
Remote Similarity	0.56	NPC20144

Drug Structure

NPD5972 OpenBabel08211708292D 33 36 0 0 0 0 0 0 0 0999 V2000 -7.3039 1.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 6.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5118 0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0045 5.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7687 -0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5978 4.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8176 0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1856 3.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 1.8752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 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 -4.6962 1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 2.7413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 3.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 20 2 0 0 0 0 10 21 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 27 2 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 24 32 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001466
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	431.24
ALogP	-2.0048
MLogP	3.22
XLogP	8.093
HDA	8
HBD	1
Rotatable Bonds	12
TPSA	90.37
RO5 Violation	1