NPASS drugs

Drug Information

Drug ID:	NPD3908
Drug Name:	Amino(Diphenylhydantoin) Valeric Acid
Molecular Formula:	C20H21N3O4
Canonical SMILES:	OC(=O)C(CCCN1C(=NC(C1=O)(c1ccccc1)c1ccccc1)O)N
Standard InCHI:	InChI=1S/C20H21N3O4/c21-16(17(24)25)12-7-13-23-18(26)20(22-19(23)27,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,21H2,(H,22,27)(H,24,25)
Standard InCHIKey:	PAJBBDCZSMDSFL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3908

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	113
0.1-0.2	736
0.2-0.3	4241
0.3-0.4	14621
0.4-0.5	9058
0.5-0.6	1687
0.6-0.7	393
0.7-0.8	40
0.8-0.85	1
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	0.8014	NPC132636
Intermediate Similarity	0.7554	NPC477937
Intermediate Similarity	0.7463	NPC315276
Intermediate Similarity	0.7463	NPC14672
Intermediate Similarity	0.7463	NPC285926
Intermediate Similarity	0.7447	NPC111428
Intermediate Similarity	0.7445	NPC71684
Intermediate Similarity	0.7405	NPC319579
Intermediate Similarity	0.7372	NPC200964
Intermediate Similarity	0.7308	NPC324850
Intermediate Similarity	0.7285	NPC311658
Intermediate Similarity	0.7279	NPC470545
Intermediate Similarity	0.7273	NPC200589
Intermediate Similarity	0.7226	NPC470546
Intermediate Similarity	0.7222	NPC255447
Intermediate Similarity	0.7219	NPC314114
Intermediate Similarity	0.7206	NPC470544
Intermediate Similarity	0.7203	NPC473322
Intermediate Similarity	0.7179	NPC469903
Intermediate Similarity	0.7161	NPC122590
Intermediate Similarity	0.7143	NPC314835
Intermediate Similarity	0.7133	NPC161069
Intermediate Similarity	0.7117	NPC198254
Intermediate Similarity	0.7117	NPC274198
Intermediate Similarity	0.7113	NPC101719
Intermediate Similarity	0.7107	NPC469243
Intermediate Similarity	0.7107	NPC469902
Intermediate Similarity	0.7105	NPC262077
Intermediate Similarity	0.7092	NPC474082
Intermediate Similarity	0.7092	NPC175726
Intermediate Similarity	0.7086	NPC52748
Intermediate Similarity	0.7059	NPC33742
Intermediate Similarity	0.7042	NPC222466
Intermediate Similarity	0.7039	NPC209509
Intermediate Similarity	0.7039	NPC315266
Intermediate Similarity	0.7037	NPC474584
Intermediate Similarity	0.7023	NPC473418
Intermediate Similarity	0.7012	NPC276506
Intermediate Similarity	0.7006	NPC473002
Intermediate Similarity	0.7	NPC164859
Intermediate Similarity	0.7	NPC475544
Remote Similarity	0.6978	NPC220698
Remote Similarity	0.6975	NPC223207
Remote Similarity	0.6972	NPC6975
Remote Similarity	0.6968	NPC2501
Remote Similarity	0.6963	NPC329011
Remote Similarity	0.6948	NPC138775
Remote Similarity	0.6946	NPC196243
Remote Similarity	0.6937	NPC62104
Remote Similarity	0.6937	NPC1390
Remote Similarity	0.6933	NPC92784
Remote Similarity	0.6933	NPC476133
Remote Similarity	0.6933	NPC304074
Remote Similarity	0.6933	NPC471771
Remote Similarity	0.6933	NPC98424
Remote Similarity	0.6933	NPC470884
Remote Similarity	0.6933	NPC178662
Remote Similarity	0.6933	NPC290755
Remote Similarity	0.6908	NPC468984
Remote Similarity	0.6908	NPC77905
Remote Similarity	0.6903	NPC471821
Remote Similarity	0.6903	NPC471820
Remote Similarity	0.6894	NPC67043
Remote Similarity	0.6875	NPC293628
Remote Similarity	0.6875	NPC122493
Remote Similarity	0.6875	NPC10781
Remote Similarity	0.6871	NPC189116
Remote Similarity	0.6863	NPC476978
Remote Similarity	0.6861	NPC276949
Remote Similarity	0.6861	NPC35850
Remote Similarity	0.6855	NPC473580
Remote Similarity	0.6853	NPC35996
Remote Similarity	0.6848	NPC469904
Remote Similarity	0.6846	NPC141050
Remote Similarity	0.6842	NPC263493
Remote Similarity	0.6842	NPC269398
Remote Similarity	0.6842	NPC327481
Remote Similarity	0.6835	NPC239357
Remote Similarity	0.6831	NPC202521
Remote Similarity	0.6824	NPC194857
Remote Similarity	0.6824	NPC32858
Remote Similarity	0.6824	NPC153554
Remote Similarity	0.6818	NPC5620
Remote Similarity	0.679	NPC469901
Remote Similarity	0.679	NPC473003
Remote Similarity	0.6776	NPC239762
Remote Similarity	0.6776	NPC163392
Remote Similarity	0.6772	NPC300443
Remote Similarity	0.6768	NPC113056
Remote Similarity	0.6768	NPC217804
Remote Similarity	0.6768	NPC5719
Remote Similarity	0.6768	NPC138293
Remote Similarity	0.6768	NPC22883
Remote Similarity	0.6768	NPC210377
Remote Similarity	0.6763	NPC197470
Remote Similarity	0.6761	NPC476990
Remote Similarity	0.6761	NPC27833
Remote Similarity	0.6757	NPC130309
Remote Similarity	0.6755	NPC471264
Remote Similarity	0.6755	NPC471265
Remote Similarity	0.6744	NPC324569
Remote Similarity	0.6735	NPC311753
Remote Similarity	0.6733	NPC248283
Remote Similarity	0.6733	NPC474473
Remote Similarity	0.673	NPC473341
Remote Similarity	0.6728	NPC24617
Remote Similarity	0.6727	NPC15068
Remote Similarity	0.6726	NPC475532
Remote Similarity	0.6716	NPC45033
Remote Similarity	0.6711	NPC89489
Remote Similarity	0.669	NPC22746
Remote Similarity	0.6688	NPC240848
Remote Similarity	0.6687	NPC63040
Remote Similarity	0.6687	NPC114806
Remote Similarity	0.6687	NPC471527
Remote Similarity	0.6686	NPC165285
Remote Similarity	0.6686	NPC17698
Remote Similarity	0.6667	NPC252878
Remote Similarity	0.6667	NPC197743
Remote Similarity	0.6667	NPC297145
Remote Similarity	0.6647	NPC280022
Remote Similarity	0.6646	NPC129666
Remote Similarity	0.6645	NPC315283
Remote Similarity	0.6645	NPC127741
Remote Similarity	0.6645	NPC314388
Remote Similarity	0.6642	NPC476198
Remote Similarity	0.6641	NPC12730
Remote Similarity	0.6624	NPC16188
Remote Similarity	0.6621	NPC46427
Remote Similarity	0.6608	NPC14849
Remote Similarity	0.6608	NPC473001
Remote Similarity	0.6604	NPC475168
Remote Similarity	0.6604	NPC7817
Remote Similarity	0.6603	NPC316008
Remote Similarity	0.6603	NPC313867
Remote Similarity	0.66	NPC325479
Remote Similarity	0.6599	NPC322433
Remote Similarity	0.6599	NPC136453
Remote Similarity	0.6589	NPC108339
Remote Similarity	0.6588	NPC328611
Remote Similarity	0.6585	NPC154478
Remote Similarity	0.6582	NPC105717
Remote Similarity	0.6581	NPC139326
Remote Similarity	0.6577	NPC300315
Remote Similarity	0.6577	NPC325651
Remote Similarity	0.657	NPC147298
Remote Similarity	0.657	NPC131450
Remote Similarity	0.657	NPC182057
Remote Similarity	0.6566	NPC63931
Remote Similarity	0.6565	NPC322598
Remote Similarity	0.6564	NPC84317
Remote Similarity	0.6561	NPC314358
Remote Similarity	0.6558	NPC307357
Remote Similarity	0.6558	NPC48202
Remote Similarity	0.6558	NPC46098
Remote Similarity	0.6558	NPC268841
Remote Similarity	0.6554	NPC89923
Remote Similarity	0.6554	NPC71933
Remote Similarity	0.6554	NPC239990
Remote Similarity	0.6554	NPC152850
Remote Similarity	0.6554	NPC105114
Remote Similarity	0.6548	NPC129486
Remote Similarity	0.6545	NPC73655
Remote Similarity	0.6545	NPC68650
Remote Similarity	0.6541	NPC13470
Remote Similarity	0.6533	NPC126458
Remote Similarity	0.6519	NPC225648
Remote Similarity	0.6519	NPC329761
Remote Similarity	0.651	NPC469666
Remote Similarity	0.6503	NPC314992
Remote Similarity	0.6497	NPC322878
Remote Similarity	0.6497	NPC94862
Remote Similarity	0.6497	NPC471680
Remote Similarity	0.6494	NPC242159
Remote Similarity	0.6494	NPC287358
Remote Similarity	0.6494	NPC313694
Remote Similarity	0.649	NPC257390
Remote Similarity	0.6481	NPC470902
Remote Similarity	0.6477	NPC235194
Remote Similarity	0.6474	NPC119652
Remote Similarity	0.6474	NPC97526
Remote Similarity	0.6471	NPC475598
Remote Similarity	0.6471	NPC474787
Remote Similarity	0.6471	NPC90194
Remote Similarity	0.6471	NPC475318
Remote Similarity	0.6471	NPC9687
Remote Similarity	0.6471	NPC49577
Remote Similarity	0.6471	NPC293377
Remote Similarity	0.6471	NPC260045
Remote Similarity	0.6471	NPC474811
Remote Similarity	0.6471	NPC151706
Remote Similarity	0.6471	NPC476102
Remote Similarity	0.6471	NPC79465
Remote Similarity	0.6471	NPC118099
Remote Similarity	0.6471	NPC76785
Remote Similarity	0.6471	NPC273907
Remote Similarity	0.6471	NPC474855
Remote Similarity	0.646	NPC162104
Remote Similarity	0.645	NPC66490
Remote Similarity	0.6447	NPC287401

Drug Structure

NPD3908 OpenBabel08211704332D 31 33 0 0 1 0 0 0 0 0999 V2000 3.9327 1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 -2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 -2.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 -0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 -1.6220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.0521 -2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 -0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -0.6567 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 -0.9231 -1.2705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 -3.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 -1.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -2.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 0.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 -0.2619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 -0.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7240 -2.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -0.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 26 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	367.15
ALogP	-2.1941
MLogP	2.89
XLogP	2.273
HDA	7
HBD	3
Rotatable Bonds	10
TPSA	116.22
RO5 Violation	0