NPASS drugs

Drug Information

Drug ID:	NPD2063
Drug Name:
Molecular Formula:	C16H18N5O3P
Canonical SMILES:	OP(=O)(CN[C@H](c1n[nH]nn1)Cc1ccc(cc1)c1ccccc1)O
Standard InCHI:	InChI=1S/C16H18N5O3P/c22-25(23,24)11-17-15(16-18-20-21-19-16)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H2,22,23,24)(H,18,19,20,21)/t15-/m0/s1
Standard InCHIKey:	UUMKQZVEZSXWBY-HNNXBMFYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2063

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	356
0.1-0.2	2684
0.2-0.3	12236
0.3-0.4	12105
0.4-0.5	3063
0.5-0.6	441
0.6-0.7	5
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	0.6452	NPC7067
Remote Similarity	0.625	NPC52764
Remote Similarity	0.6167	NPC119677
Remote Similarity	0.6142	NPC329430
Remote Similarity	0.6016	NPC108339
Remote Similarity	0.5984	NPC133162
Remote Similarity	0.5984	NPC169016
Remote Similarity	0.5972	NPC71684
Remote Similarity	0.5938	NPC469330
Remote Similarity	0.5932	NPC290638
Remote Similarity	0.5923	NPC311242
Remote Similarity	0.5878	NPC477937
Remote Similarity	0.587	NPC319579
Remote Similarity	0.5868	NPC231986
Remote Similarity	0.5862	NPC273830
Remote Similarity	0.5847	NPC139658
Remote Similarity	0.5846	NPC471319
Remote Similarity	0.5846	NPC471320
Remote Similarity	0.5775	NPC317031
Remote Similarity	0.5763	NPC276699
Remote Similarity	0.576	NPC203076
Remote Similarity	0.5753	NPC475915
Remote Similarity	0.5734	NPC470544
Remote Similarity	0.5725	NPC25565
Remote Similarity	0.5714	NPC204141
Remote Similarity	0.5705	NPC132636
Remote Similarity	0.5703	NPC172128
Remote Similarity	0.5695	NPC473322
Remote Similarity	0.5694	NPC470545
Remote Similarity	0.5682	NPC473501
Remote Similarity	0.5682	NPC475439
Remote Similarity	0.5678	NPC113000
Remote Similarity	0.5678	NPC112609
Remote Similarity	0.5678	NPC122327
Remote Similarity	0.5664	NPC101139
Remote Similarity	0.5659	NPC470926
Remote Similarity	0.5659	NPC226438
Remote Similarity	0.5655	NPC470546
Remote Similarity	0.5649	NPC161972
Remote Similarity	0.5649	NPC303045
Remote Similarity	0.5635	NPC258046
Remote Similarity	0.5625	NPC285926
Remote Similarity	0.5625	NPC315276
Remote Similarity	0.5625	NPC14672
Remote Similarity	0.5621	NPC255447
Remote Similarity	0.5613	NPC141050
Remote Similarity	0.5613	NPC267237
Remote Similarity	0.5605	NPC218268
Remote Similarity	0.5605	NPC325252

Drug Structure

NPD2063 OpenBabel08211701392D 29 31 0 0 1 0 0 0 0 0999 V2000 9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -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 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 1.0000 -0.0000 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 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 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 1 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -1.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -2.6456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -2.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -3.3147 0.0000 N 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 -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 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -3.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 13 14 1 0 0 0 0 15 10 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003542
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132968
ChEBI
CAS Number

Drug Properties

Molecular Weight	359.11
ALogP	-1.3351
MLogP	2.23
XLogP	4.947
HDA	8
HBD	4
Rotatable Bonds	9
TPSA	133.83
RO5 Violation	0