NPASS drugs

Drug Information

Drug ID:	NPD3675
Drug Name:
Molecular Formula:	C19H29N3O4S2
Canonical SMILES:	CN1CCN(CC1)S(=O)(=O)c1cc2c(cc1C)C[C@@H](NS2(=O)=O)C1CCCC1
Standard InCHI:	InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1
Standard InCHIKey:	KQAGZLQCEURCKJ-QGZVFWFLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3675

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	282
0.1-0.2	1908
0.2-0.3	11583
0.3-0.4	13995
0.4-0.5	2872
0.5-0.6	232
0.6-0.7	18
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	0.6583	NPC317400
Remote Similarity	0.6525	NPC194857
Remote Similarity	0.6525	NPC32858
Remote Similarity	0.6466	NPC476440
Remote Similarity	0.623	NPC329430
Remote Similarity	0.6216	NPC35599
Remote Similarity	0.6216	NPC302129
Remote Similarity	0.6121	NPC119677
Remote Similarity	0.6116	NPC470926
Remote Similarity	0.6087	NPC231986
Remote Similarity	0.6074	NPC218710
Remote Similarity	0.6047	NPC473418
Remote Similarity	0.6043	NPC475915
Remote Similarity	0.6038	NPC469897
Remote Similarity	0.6036	NPC113000
Remote Similarity	0.6036	NPC122327
Remote Similarity	0.6036	NPC112609
Remote Similarity	0.6018	NPC290638
Remote Similarity	0.5984	NPC474582
Remote Similarity	0.5938	NPC239854
Remote Similarity	0.5929	NPC139658
Remote Similarity	0.5923	NPC474695
Remote Similarity	0.5917	NPC60408
Remote Similarity	0.5877	NPC98269
Remote Similarity	0.5877	NPC325662
Remote Similarity	0.5841	NPC276699
Remote Similarity	0.5833	NPC258046
Remote Similarity	0.5798	NPC169016
Remote Similarity	0.5797	NPC313673
Remote Similarity	0.5766	NPC229235
Remote Similarity	0.5753	NPC40488
Remote Similarity	0.5714	NPC104070
Remote Similarity	0.5714	NPC473417
Remote Similarity	0.5705	NPC313850
Remote Similarity	0.5682	NPC167336
Remote Similarity	0.5667	NPC133162
Remote Similarity	0.5662	NPC181390
Remote Similarity	0.5635	NPC469330
Remote Similarity	0.5635	NPC7067

Drug Structure

NPD3675 OpenBabel08211703112D 29 32 0 0 1 0 0 0 0 0999 V2000 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 0.0570 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 3.0000 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 17 15 1 1 0 0 0 17 20 1 0 0 0 0 18 28 1 0 0 0 0 19 27 1 0 0 0 0 20 27 1 0 0 0 0 20 29 1 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 26 28 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001582
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44129631
ChEBI
CAS Number

Drug Properties

Molecular Weight	427.16
ALogP	-1.428
MLogP	2.56
XLogP	1.488
HDA	7
HBD	1
Rotatable Bonds	5
TPSA	103.55
RO5 Violation	0