NPASS drugs

Drug Information

Drug ID:	NPD547
Drug Name:
Molecular Formula:	C11H15N5O3
Canonical SMILES:	OC[C@@H]1[C@@H](CO)C[C@H]1n1cnc2c1[nH]c(=N)nc2O
Standard InCHI:	InChI=1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1
Standard InCHIKey:	GWFOVSGRNGAGDL-FSDSQADBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD547

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	208
0.1-0.2	21354
0.2-0.3	5713
0.3-0.4	2916
0.4-0.5	485
0.5-0.6	122
0.6-0.7	66
0.7-0.8	23
0.8-0.85	3
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
Intermediate Similarity	0.8284	NPC61198
Intermediate Similarity	0.8209	NPC262926
Intermediate Similarity	0.8	NPC319221
Intermediate Similarity	0.7926	NPC324009
Intermediate Similarity	0.7872	NPC211820
Intermediate Similarity	0.7872	NPC251233
Intermediate Similarity	0.7857	NPC186619
Intermediate Similarity	0.7817	NPC177169
Intermediate Similarity	0.7817	NPC89147
Intermediate Similarity	0.7817	NPC274384
Intermediate Similarity	0.7762	NPC64705
Intermediate Similarity	0.7762	NPC232408
Intermediate Similarity	0.7746	NPC318590
Intermediate Similarity	0.7692	NPC327579
Intermediate Similarity	0.7692	NPC317746
Intermediate Similarity	0.7626	NPC320818
Intermediate Similarity	0.7518	NPC30326
Intermediate Similarity	0.7442	NPC313547
Intermediate Similarity	0.728	NPC59314
Intermediate Similarity	0.7192	NPC315642
Intermediate Similarity	0.7192	NPC74306
Intermediate Similarity	0.7165	NPC119133
Intermediate Similarity	0.7143	NPC93365
Intermediate Similarity	0.7099	NPC41958
Intermediate Similarity	0.707	NPC14590
Intermediate Similarity	0.704	NPC293163
Remote Similarity	0.6875	NPC10466
Remote Similarity	0.6867	NPC21448
Remote Similarity	0.6867	NPC156461
Remote Similarity	0.6867	NPC107374
Remote Similarity	0.6866	NPC63433
Remote Similarity	0.6846	NPC229974
Remote Similarity	0.6821	NPC164665
Remote Similarity	0.6821	NPC189068
Remote Similarity	0.6803	NPC33996
Remote Similarity	0.6776	NPC219313
Remote Similarity	0.6776	NPC309832
Remote Similarity	0.6776	NPC269827
Remote Similarity	0.6757	NPC129756
Remote Similarity	0.6746	NPC320256
Remote Similarity	0.6711	NPC161659
Remote Similarity	0.6711	NPC317821
Remote Similarity	0.6711	NPC209525
Remote Similarity	0.6667	NPC321052
Remote Similarity	0.6623	NPC314152
Remote Similarity	0.6604	NPC311197
Remote Similarity	0.6604	NPC239737
Remote Similarity	0.6604	NPC54320
Remote Similarity	0.6604	NPC313754
Remote Similarity	0.6603	NPC211025
Remote Similarity	0.6603	NPC185991
Remote Similarity	0.6603	NPC85689
Remote Similarity	0.6561	NPC321814
Remote Similarity	0.6561	NPC472816
Remote Similarity	0.6541	NPC52238
Remote Similarity	0.6519	NPC212551
Remote Similarity	0.6519	NPC130586
Remote Similarity	0.6519	NPC164952
Remote Similarity	0.6519	NPC302778
Remote Similarity	0.6488	NPC313897
Remote Similarity	0.6478	NPC174802
Remote Similarity	0.6458	NPC180462
Remote Similarity	0.6438	NPC224076
Remote Similarity	0.6433	NPC150853
Remote Similarity	0.6433	NPC326694
Remote Similarity	0.641	NPC121222
Remote Similarity	0.6403	NPC240084
Remote Similarity	0.6398	NPC226245
Remote Similarity	0.6398	NPC316618
Remote Similarity	0.6369	NPC136349
Remote Similarity	0.6352	NPC207633
Remote Similarity	0.6325	NPC261595
Remote Similarity	0.6299	NPC8590
Remote Similarity	0.6289	NPC161224
Remote Similarity	0.6287	NPC321458
Remote Similarity	0.6287	NPC324033
Remote Similarity	0.6258	NPC195140
Remote Similarity	0.625	NPC328479
Remote Similarity	0.6242	NPC57279
Remote Similarity	0.6205	NPC323091
Remote Similarity	0.6163	NPC189261
Remote Similarity	0.6154	NPC290959
Remote Similarity	0.6138	NPC109322
Remote Similarity	0.6104	NPC210947
Remote Similarity	0.6078	NPC470141
Remote Similarity	0.6067	NPC470138
Remote Similarity	0.6065	NPC185903
Remote Similarity	0.6045	NPC476561
Remote Similarity	0.6034	NPC313514
Remote Similarity	0.6014	NPC144223
Remote Similarity	0.6	NPC287876
Remote Similarity	0.6	NPC51000
Remote Similarity	0.5986	NPC248007
Remote Similarity	0.5976	NPC324484
Remote Similarity	0.5962	NPC286696
Remote Similarity	0.5957	NPC327613
Remote Similarity	0.5948	NPC126634
Remote Similarity	0.5941	NPC325906
Remote Similarity	0.5933	NPC14330
Remote Similarity	0.592	NPC326529
Remote Similarity	0.5894	NPC246193
Remote Similarity	0.589	NPC470142
Remote Similarity	0.5886	NPC324198
Remote Similarity	0.5886	NPC319100
Remote Similarity	0.5879	NPC469975
Remote Similarity	0.5879	NPC472834
Remote Similarity	0.5871	NPC18223
Remote Similarity	0.5871	NPC237812
Remote Similarity	0.5857	NPC47936
Remote Similarity	0.5855	NPC235501
Remote Similarity	0.5839	NPC476099
Remote Similarity	0.5833	NPC278549
Remote Similarity	0.5813	NPC174020
Remote Similarity	0.5809	NPC273327
Remote Similarity	0.5806	NPC470140
Remote Similarity	0.5796	NPC470139
Remote Similarity	0.5795	NPC164845
Remote Similarity	0.5783	NPC60537
Remote Similarity	0.5782	NPC139776
Remote Similarity	0.578	NPC326082
Remote Similarity	0.5776	NPC327477
Remote Similarity	0.5772	NPC180493
Remote Similarity	0.5747	NPC222174
Remote Similarity	0.5725	NPC476562
Remote Similarity	0.5686	NPC104011
Remote Similarity	0.5669	NPC314646
Remote Similarity	0.5652	NPC217656
Remote Similarity	0.5649	NPC25465
Remote Similarity	0.5634	NPC312187
Remote Similarity	0.5634	NPC4837
Remote Similarity	0.5633	NPC62151
Remote Similarity	0.5612	NPC476564
Remote Similarity	0.5604	NPC24589
Remote Similarity	0.5603	NPC75131

Drug Structure

NPD547 OpenBabel08201723202D 24 26 0 0 1 0 0 0 0 0999 V2000 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 2.6948 0.0000 C 0 0 0 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 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1488 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 2.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 -0.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 3.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 0.7120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 1.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 3.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 -0.9653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7854 -0.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -2.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 3.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 13 2 0 0 0 0 4 16 1 0 0 0 0 5 2 1 6 0 0 0 5 6 1 0 0 0 0 6 3 1 1 0 0 0 6 7 1 0 0 0 0 7 1 1 6 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000308
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60786
ChEBI
CAS Number

Drug Properties

Molecular Weight	265.12
ALogP	-1.9772
MLogP	1.79
XLogP	-1.028
HDA	8
HBD	5
Rotatable Bonds	6
TPSA	126.75
RO5 Violation	0