NPASS drugs

Drug Information

Drug ID:	NPD284
Drug Name:	cyclic pyranopterin monophosphate
Molecular Formula:	C10H14N5O8P
Canonical SMILES:	Oc1nc(=N)[nH]c2c1NC1C(N2)OC2C(C1(O)O)OP(=O)(OC2)O
Standard InCHI:	InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)
Standard InCHIKey:	CZAKJJUNKNPTTO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD284

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	175
0.1-0.2	10615
0.2-0.3	17317
0.3-0.4	2227
0.4-0.5	401
0.5-0.6	126
0.6-0.7	28
0.7-0.8	1
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
Intermediate Similarity	0.7157	NPC242077
Remote Similarity	0.6957	NPC239705
Remote Similarity	0.6957	NPC314413
Remote Similarity	0.6957	NPC314398
Remote Similarity	0.6897	NPC322449
Remote Similarity	0.6897	NPC62845
Remote Similarity	0.6897	NPC92874
Remote Similarity	0.6897	NPC189854
Remote Similarity	0.6897	NPC166242
Remote Similarity	0.6838	NPC10897
Remote Similarity	0.6838	NPC325900
Remote Similarity	0.6349	NPC313813
Remote Similarity	0.6348	NPC90240
Remote Similarity	0.6316	NPC216278
Remote Similarity	0.6261	NPC6166
Remote Similarity	0.6261	NPC226769
Remote Similarity	0.6261	NPC280946
Remote Similarity	0.6207	NPC120887
Remote Similarity	0.6186	NPC328914
Remote Similarity	0.6179	NPC149843
Remote Similarity	0.6179	NPC155087
Remote Similarity	0.6174	NPC36985
Remote Similarity	0.6174	NPC17892
Remote Similarity	0.6154	NPC328779
Remote Similarity	0.6148	NPC329277
Remote Similarity	0.6121	NPC317639
Remote Similarity	0.6121	NPC283698
Remote Similarity	0.6121	NPC73765
Remote Similarity	0.6016	NPC259586
Remote Similarity	0.5969	NPC470621
Remote Similarity	0.5969	NPC222481
Remote Similarity	0.5913	NPC324390
Remote Similarity	0.5897	NPC329384
Remote Similarity	0.5862	NPC320249
Remote Similarity	0.5862	NPC322594
Remote Similarity	0.5862	NPC327344
Remote Similarity	0.5857	NPC318142
Remote Similarity	0.5782	NPC274384
Remote Similarity	0.5782	NPC89147
Remote Similarity	0.5763	NPC324516
Remote Similarity	0.5763	NPC318166
Remote Similarity	0.5714	NPC211820
Remote Similarity	0.5714	NPC251233
Remote Similarity	0.5676	NPC177169
Remote Similarity	0.5652	NPC190334
Remote Similarity	0.5652	NPC62927
Remote Similarity	0.5638	NPC232408
Remote Similarity	0.5638	NPC64705
Remote Similarity	0.5608	NPC318590
Remote Similarity	0.5603	NPC328806

Drug Structure

NPD284 OpenBabel08201723122D 32 35 0 0 1 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.3660 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 -0.5000 -0.8660 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 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.2321 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 1 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 22 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 24 1 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002811
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	363.06
ALogP	-2.806
MLogP	1.02
XLogP	-1.654
HDA	13
HBD	8
Rotatable Bonds	4
TPSA	207.79
RO5 Violation	2