NPASS drugs

Drug Information

Drug ID:	NPD1584
Drug Name:
Molecular Formula:	C15H14ClN3O6
Canonical SMILES:	N#Cc1cc(N=C(COC(=O)C)O)c(c(c1)N=C(COC(=O)C)O)Cl
Standard InCHI:	InChI=1S/C15H14ClN3O6/c1-8(20)24-6-13(22)18-11-3-10(5-17)4-12(15(11)16)19-14(23)7-25-9(2)21/h3-4H,6-7H2,1-2H3,(H,18,22)(H,19,23)
Standard InCHIKey:	VNVBCWREJHKWSG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1584

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	89
0.1-0.2	1607
0.2-0.3	10514
0.3-0.4	14614
0.4-0.5	3742
0.5-0.6	316
0.6-0.7	8
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	0.6667	NPC313352
Remote Similarity	0.6585	NPC78154
Remote Similarity	0.6439	NPC313810
Remote Similarity	0.6224	NPC317564
Remote Similarity	0.6216	NPC101372
Remote Similarity	0.6116	NPC307456
Remote Similarity	0.6045	NPC471310
Remote Similarity	0.6016	NPC15839
Remote Similarity	0.5952	NPC262295
Remote Similarity	0.5915	NPC471318
Remote Similarity	0.5897	NPC287358
Remote Similarity	0.5862	NPC237420
Remote Similarity	0.5848	NPC238430
Remote Similarity	0.5809	NPC178681
Remote Similarity	0.5802	NPC476483
Remote Similarity	0.58	NPC205946
Remote Similarity	0.5733	NPC317758
Remote Similarity	0.5694	NPC205652
Remote Similarity	0.5694	NPC470550
Remote Similarity	0.5667	NPC283130
Remote Similarity	0.5667	NPC328683
Remote Similarity	0.5649	NPC245259
Remote Similarity	0.5633	NPC325599
Remote Similarity	0.5616	NPC2265
Remote Similarity	0.5615	NPC173991

Drug Structure

NPD1584 OpenBabel08211701082D 27 27 0 0 0 0 0 0 0 0999 V2000 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 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 -1.7321 -3.0000 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 -0.0000 -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 -0.8660 -2.5000 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 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 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 10 1 0 0 0 0 5 17 3 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 20 2 0 0 0 0 8 24 1 0 0 0 0 9 21 2 0 0 0 0 9 25 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 18 2 3 0 0 0 13 22 1 0 0 0 0 14 19 2 3 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010943
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	367.06
ALogP	0.0498
MLogP	2.01
XLogP	1.312
HDA	9
HBD	2
Rotatable Bonds	13
TPSA	141.57
RO5 Violation	0