NPASS drugs

Drug Information

Drug ID:	NPD301
Drug Name:	BEA-005
Molecular Formula:	C10H15N3O4
Canonical SMILES:	OC[C@H]1O[C@H](C[C@@H]1CO)n1ccc(=N)nc1O
Standard InCHI:	InChI=1S/C10H15N3O4/c11-8-1-2-13(10(16)12-8)9-3-6(4-14)7(5-15)17-9/h1-2,6-7,9,14-15H,3-5H2,(H2,11,12,16)/t6-,7-,9-/m1/s1
Standard InCHIKey:	WZGBNAXNHRMYLG-ZXFLCMHBSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD301

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	53
0.1-0.2	3692
0.2-0.3	20072
0.3-0.4	6333
0.4-0.5	660
0.5-0.6	38
0.6-0.7	25
0.7-0.8	5
0.8-0.85	9
0.85-0.9	0
0.9-0.95	3
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
High Similarity	0.9268	NPC229249
High Similarity	0.9167	NPC62927
High Similarity	0.9167	NPC190334
Intermediate Similarity	0.8462	NPC6166
Intermediate Similarity	0.8462	NPC280946
Intermediate Similarity	0.8462	NPC226769
Intermediate Similarity	0.8409	NPC328806
Intermediate Similarity	0.837	NPC90240
Intermediate Similarity	0.837	NPC120887
Intermediate Similarity	0.8352	NPC329384
Intermediate Similarity	0.828	NPC328779
Intermediate Similarity	0.8105	NPC328914
Intermediate Similarity	0.7444	NPC106780
Intermediate Similarity	0.7391	NPC89051
Intermediate Similarity	0.7391	NPC43246
Intermediate Similarity	0.7158	NPC315063
Intermediate Similarity	0.7011	NPC315806
Remote Similarity	0.6907	NPC324390
Remote Similarity	0.6869	NPC36985
Remote Similarity	0.6869	NPC17892
Remote Similarity	0.6854	NPC469972
Remote Similarity	0.6837	NPC322594
Remote Similarity	0.6837	NPC320249
Remote Similarity	0.6809	NPC112842
Remote Similarity	0.6809	NPC71339
Remote Similarity	0.68	NPC283698
Remote Similarity	0.68	NPC73765
Remote Similarity	0.6771	NPC163352
Remote Similarity	0.6771	NPC210456
Remote Similarity	0.6696	NPC313813
Remote Similarity	0.6522	NPC325902
Remote Similarity	0.6465	NPC171116
Remote Similarity	0.6413	NPC329077
Remote Similarity	0.6337	NPC327344
Remote Similarity	0.6214	NPC318166
Remote Similarity	0.6214	NPC324516
Remote Similarity	0.6182	NPC329277
Remote Similarity	0.6154	NPC317639
Remote Similarity	0.6111	NPC318142
Remote Similarity	0.6071	NPC149843
Remote Similarity	0.6071	NPC155087
Remote Similarity	0.6061	NPC325723
Remote Similarity	0.5758	NPC319753
Remote Similarity	0.5738	NPC245534

Drug Structure

NPD301 OpenBabel08201723122D 21 22 0 0 1 0 0 0 0 0999 V2000 1.7321 0.0000 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 -0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 2 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 -0.8660 -0.5000 0.0000 C 0 0 2 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 2.5981 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -3.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 -1.4364 0.0000 H 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 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 4 1 6 0 0 0 6 7 1 0 0 0 0 7 5 1 1 0 0 0 7 17 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 3 1 1 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010869
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	241.11
ALogP	-2.4097
MLogP	1.79
XLogP	-0.239
HDA	7
HBD	4
Rotatable Bonds	6
TPSA	109.37
RO5 Violation	0