NPASS drugs

Drug Information

Drug ID:	NPD3253
Drug Name:
Molecular Formula:	C19H15NO6
Canonical SMILES:	COC1=C/C(=C/C=c/2ccc3c([nH]2)c(O)c(cc3)C(=O)O)/C=C(C1=O)O
Standard InCHI:	InChI=1S/C19H15NO6/c1-26-15-9-10(8-14(21)18(15)23)2-5-12-6-3-11-4-7-13(19(24)25)17(22)16(11)20-12/h2-9,20-22H,1H3,(H,24,25)/b10-2+,12-5+
Standard InCHIKey:	AWCMIUQWCOGMAY-BDAPJWSLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3253

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	204
0.1-0.2	1181
0.2-0.3	4713
0.3-0.4	7941
0.4-0.5	6737
0.5-0.6	9541
0.6-0.7	549
0.7-0.8	24
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7914	NPC181526
Intermediate Similarity	0.7898	NPC471778
Intermediate Similarity	0.7654	NPC112336
Intermediate Similarity	0.7654	NPC474814
Intermediate Similarity	0.7614	NPC199737
Intermediate Similarity	0.7541	NPC474815
Intermediate Similarity	0.747	NPC316574
Intermediate Similarity	0.7459	NPC472163
Intermediate Similarity	0.7412	NPC323798
Intermediate Similarity	0.7249	NPC132751

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD3253 OpenBabel08211703112D 30 32 0 0 0 0 0 0 0 0999 V2000 4.3301 -4.5000 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 -0.0000 -2.0000 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 1.7321 -0.0000 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 -2.5981 -1.5000 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 3.4641 -2.0000 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 -0.8660 -1.5000 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 -2.5981 -0.5000 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 3.4641 -3.0000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 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 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 1 26 1 0 0 0 0 2 5 1 0 0 0 0 2 10 2 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 11 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000474
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6320564
ChEBI
CAS Number

Drug Properties

Molecular Weight	353.09
ALogP	-0.7494
MLogP	2.78
XLogP	3.342
HDA	6
HBD	4
Rotatable Bonds	7
TPSA	116.09
RO5 Violation	0