NPASS drugs

Drug Information

Drug ID:	NPD3677
Drug Name:
Molecular Formula:	C19H29N3O5S
Canonical SMILES:	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)[C@@H]([C@H]1CNCC1)O)O
Standard InCHI:	InChI=1S/C19H29N3O5S/c1-8-14-13(9(2)23)18(25)22(14)15(19(26)27)17(8)28-11-5-12(21-7-11)16(24)10-3-4-20-6-10/h8-14,16,20-21,23-24H,3-7H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+,13-,14-,16-/m1/s1
Standard InCHIKey:	QYOLGBCSUXWEKY-ANTKKXPTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3677

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	59
0.1-0.2	725
0.2-0.3	14600
0.3-0.4	12766
0.4-0.5	2392
0.5-0.6	333
0.6-0.7	14
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
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	0.887	NPC59249
Remote Similarity	0.664	NPC188785
Remote Similarity	0.637	NPC288109
Remote Similarity	0.6364	NPC41162
Remote Similarity	0.6312	NPC309525
Remote Similarity	0.6232	NPC470788
Remote Similarity	0.6207	NPC120335
Remote Similarity	0.6176	NPC474984
Remote Similarity	0.6148	NPC474995
Remote Similarity	0.6111	NPC117829
Remote Similarity	0.6101	NPC475342
Remote Similarity	0.6061	NPC471259
Remote Similarity	0.6047	NPC474985
Remote Similarity	0.6015	NPC271562
Remote Similarity	0.6	NPC471261
Remote Similarity	0.5931	NPC262880
Remote Similarity	0.5931	NPC247902
Remote Similarity	0.5929	NPC476155
Remote Similarity	0.5929	NPC17581
Remote Similarity	0.5915	NPC315188
Remote Similarity	0.5912	NPC314550
Remote Similarity	0.5899	NPC296043
Remote Similarity	0.5887	NPC469899
Remote Similarity	0.5887	NPC322966
Remote Similarity	0.5857	NPC329216
Remote Similarity	0.5845	NPC11379
Remote Similarity	0.5845	NPC139867
Remote Similarity	0.5839	NPC58281
Remote Similarity	0.5833	NPC471258
Remote Similarity	0.5827	NPC50694
Remote Similarity	0.5816	NPC470300
Remote Similarity	0.5814	NPC144780
Remote Similarity	0.5806	NPC324506
Remote Similarity	0.5804	NPC160688
Remote Similarity	0.5797	NPC276995
Remote Similarity	0.5797	NPC76660
Remote Similarity	0.5794	NPC17143
Remote Similarity	0.5794	NPC47230
Remote Similarity	0.5793	NPC97580
Remote Similarity	0.5789	NPC471260
Remote Similarity	0.5786	NPC473819
Remote Similarity	0.5782	NPC471086
Remote Similarity	0.5758	NPC474873
Remote Similarity	0.5745	NPC201968
Remote Similarity	0.5735	NPC296143
Remote Similarity	0.5734	NPC470652
Remote Similarity	0.5732	NPC276822
Remote Similarity	0.5726	NPC322672
Remote Similarity	0.5725	NPC476875
Remote Similarity	0.5704	NPC241394
Remote Similarity	0.5685	NPC470654
Remote Similarity	0.5685	NPC470653
Remote Similarity	0.5685	NPC470650
Remote Similarity	0.568	NPC473525
Remote Similarity	0.5672	NPC476877
Remote Similarity	0.5672	NPC265094
Remote Similarity	0.5652	NPC127578
Remote Similarity	0.5652	NPC469603
Remote Similarity	0.5645	NPC319913
Remote Similarity	0.5634	NPC209734
Remote Similarity	0.563	NPC128303
Remote Similarity	0.563	NPC469604
Remote Similarity	0.563	NPC64168
Remote Similarity	0.5629	NPC133089
Remote Similarity	0.562	NPC15413
Remote Similarity	0.562	NPC474099
Remote Similarity	0.5616	NPC111162
Remote Similarity	0.5616	NPC477989
Remote Similarity	0.5616	NPC50520
Remote Similarity	0.5616	NPC477990
Remote Similarity	0.5616	NPC323168
Remote Similarity	0.5616	NPC293550
Remote Similarity	0.5612	NPC147238

Drug Structure

NPD3677 OpenBabel08211703112D 33 36 0 0 1 0 0 0 0 0999 V2000 -1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -4.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -4.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3572 -3.3500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0388 -0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3752 -1.9487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -2.9432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -3.5191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 -1.4487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -3.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 -3.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 -1.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -4.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 1 1 1 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 2 1 6 0 0 0 9 23 1 0 0 0 0 10 16 1 1 0 0 0 11 28 1 1 0 0 0 12 16 1 1 0 0 0 12 21 1 0 0 0 0 13 9 1 6 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 22 1 1 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 1 0 0 0 17 28 1 0 0 0 0 18 22 1 0 0 0 0 18 25 2 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016567
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918311
ChEBI
CAS Number

Drug Properties

Molecular Weight	411.18
ALogP	-3.5305
MLogP	2.56
XLogP	-0.408
HDA	8
HBD	5
Rotatable Bonds	11
TPSA	147.43
RO5 Violation	0