NPASS drugs

Drug Information

Drug ID:	NPD4262
Drug Name:	S-9977
Molecular Formula:	C20H33N7O3
Canonical SMILES:	CCN(C(=O)N1CCN(CC1)CCCc1nc2c(n1C)c(=O)n(c(=O)n2C)C)CC
Standard InCHI:	InChI=1S/C20H33N7O3/c1-6-26(7-2)20(30)27-13-11-25(12-14-27)10-8-9-15-21-17-16(22(15)3)18(28)24(5)19(29)23(17)4/h6-14H2,1-5H3
Standard InCHIKey:	PKXWXHGLEXOSQK-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4262

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	807
0.1-0.2	24554
0.2-0.3	3344
0.3-0.4	1795
0.4-0.5	236
0.5-0.6	129
0.6-0.7	10
0.7-0.8	10
0.8-0.85	3
0.85-0.9	2
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
High Similarity	0.8696	NPC256849
High Similarity	0.8696	NPC303899
Intermediate Similarity	0.8443	NPC109322
Intermediate Similarity	0.8374	NPC180493
Intermediate Similarity	0.8034	NPC75131
Intermediate Similarity	0.7967	NPC252603
Intermediate Similarity	0.7899	NPC47936
Intermediate Similarity	0.7886	NPC158847
Intermediate Similarity	0.7647	NPC76544
Intermediate Similarity	0.7647	NPC167285
Intermediate Similarity	0.7647	NPC226184
Intermediate Similarity	0.7642	NPC148385
Intermediate Similarity	0.728	NPC199790
Intermediate Similarity	0.7244	NPC278549
Intermediate Similarity	0.7167	NPC476561
Remote Similarity	0.6846	NPC321052
Remote Similarity	0.6774	NPC476099
Remote Similarity	0.6774	NPC476562
Remote Similarity	0.6429	NPC10466
Remote Similarity	0.6378	NPC476564
Remote Similarity	0.6328	NPC119133
Remote Similarity	0.6169	NPC326694
Remote Similarity	0.6154	NPC246193
Remote Similarity	0.6142	NPC174114
Remote Similarity	0.6142	NPC87981
Remote Similarity	0.5931	NPC104011
Remote Similarity	0.5875	NPC472833
Remote Similarity	0.5833	NPC144223
Remote Similarity	0.5816	NPC139776
Remote Similarity	0.5809	NPC41958
Remote Similarity	0.5789	NPC317821
Remote Similarity	0.5767	NPC18308
Remote Similarity	0.5767	NPC472832
Remote Similarity	0.5762	NPC33996
Remote Similarity	0.5742	NPC89139
Remote Similarity	0.5724	NPC129756
Remote Similarity	0.5724	NPC296437
Remote Similarity	0.5694	NPC248007
Remote Similarity	0.5686	NPC209525
Remote Similarity	0.5686	NPC161659
Remote Similarity	0.5686	NPC470266
Remote Similarity	0.5677	NPC217656
Remote Similarity	0.5662	NPC312187
Remote Similarity	0.5662	NPC4837
Remote Similarity	0.5639	NPC18335
Remote Similarity	0.5638	NPC57279
Remote Similarity	0.5629	NPC320818
Remote Similarity	0.5613	NPC229974
Remote Similarity	0.5613	NPC476528
Remote Similarity	0.5613	NPC314152
Remote Similarity	0.5613	NPC476433
Remote Similarity	0.5606	NPC273327
Remote Similarity	0.5605	NPC189068

Drug Structure

NPD4262 OpenBabel08211704332D 30 32 0 0 0 0 0 0 0 0999 V2000 -5.7709 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7709 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -1.2601 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7709 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7709 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 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 1.0000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7709 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -6.2709 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 -2.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 -1.2321 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7709 -2.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 26 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 27 1 0 0 0 0 14 27 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 28 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 29 2 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006072
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	419.26
ALogP	-0.8582
MLogP	2.56
XLogP	0.113
HDA	10
HBD	0
Rotatable Bonds	13
TPSA	85.23
RO5 Violation	0