NPASS drugs

Drug Information

Drug ID:	NPD3185
Drug Name:
Molecular Formula:	C18H33ClN2O5S
Canonical SMILES:	CCC[C@H]1CN([C@@H](C1)C(=NC(C1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)C(Cl)C)O)C
Standard InCHI:	InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16?,18-/m1/s1
Standard InCHIKey:	KDLRVYVGXIQJDK-IEEJUIGKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3185

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	51
0.1-0.2	3285
0.2-0.3	16889
0.3-0.4	9225
0.4-0.5	1121
0.5-0.6	294
0.6-0.7	23
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	1

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	1.0	NPC314387
High Similarity	0.9062	NPC313821
Remote Similarity	0.6296	NPC470284
Remote Similarity	0.6186	NPC475637
Remote Similarity	0.6186	NPC475127
Remote Similarity	0.6186	NPC473419
Remote Similarity	0.6186	NPC475715
Remote Similarity	0.6126	NPC208537
Remote Similarity	0.6126	NPC270005
Remote Similarity	0.6107	NPC470651
Remote Similarity	0.6107	NPC470655
Remote Similarity	0.6105	NPC233034
Remote Similarity	0.6082	NPC74555
Remote Similarity	0.6082	NPC306763
Remote Similarity	0.6082	NPC266242
Remote Similarity	0.6082	NPC254617
Remote Similarity	0.6082	NPC126664
Remote Similarity	0.6082	NPC195165
Remote Similarity	0.6082	NPC34291
Remote Similarity	0.6082	NPC474469
Remote Similarity	0.6075	NPC476523
Remote Similarity	0.6061	NPC477200
Remote Similarity	0.6053	NPC473597
Remote Similarity	0.6047	NPC50520
Remote Similarity	0.6018	NPC470283
Remote Similarity	0.5979	NPC184150
Remote Similarity	0.5979	NPC59221
Remote Similarity	0.5979	NPC141156
Remote Similarity	0.596	NPC115800
Remote Similarity	0.596	NPC163538
Remote Similarity	0.5918	NPC171850
Remote Similarity	0.5909	NPC52533
Remote Similarity	0.5888	NPC93630
Remote Similarity	0.5876	NPC294883
Remote Similarity	0.5876	NPC12514
Remote Similarity	0.5794	NPC288415
Remote Similarity	0.5794	NPC45906
Remote Similarity	0.5794	NPC81006
Remote Similarity	0.5794	NPC149908
Remote Similarity	0.5794	NPC31313
Remote Similarity	0.5776	NPC47076
Remote Similarity	0.5776	NPC134504
Remote Similarity	0.5755	NPC90839
Remote Similarity	0.5729	NPC145627
Remote Similarity	0.5714	NPC471202
Remote Similarity	0.5714	NPC325902
Remote Similarity	0.5714	NPC63191
Remote Similarity	0.5701	NPC471420
Remote Similarity	0.5686	NPC474468
Remote Similarity	0.5678	NPC220234
Remote Similarity	0.5676	NPC306838
Remote Similarity	0.567	NPC163134
Remote Similarity	0.567	NPC471419
Remote Similarity	0.566	NPC316807
Remote Similarity	0.5656	NPC471844
Remote Similarity	0.5644	NPC327753
Remote Similarity	0.5644	NPC327486
Remote Similarity	0.5644	NPC223174
Remote Similarity	0.5644	NPC473710
Remote Similarity	0.5644	NPC475694
Remote Similarity	0.5635	NPC478024
Remote Similarity	0.5631	NPC43219
Remote Similarity	0.5625	NPC470282
Remote Similarity	0.5619	NPC329077
Remote Similarity	0.561	NPC59589

Drug Structure

NPD3185 OpenBabel08211702562D 31 32 0 0 1 0 0 0 0 0999 V2000 -6.5358 0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5468 0.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 9 1 0 0 0 0 3 21 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 6 1 6 0 0 0 11 17 1 1 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 1 0 0 0 14 16 1 0 0 0 0 14 23 1 1 0 0 0 15 18 1 0 0 0 0 15 24 1 6 0 0 0 16 26 1 0 0 0 0 17 20 2 3 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 6 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000409
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5702026
ChEBI
CAS Number

Drug Properties

Molecular Weight	424.18
ALogP	-0.472
MLogP	2.45
XLogP	2.056
HDA	7
HBD	4
Rotatable Bonds	16
TPSA	131.05
RO5 Violation	0