NPASS drugs

Drug Information

Drug ID:	NPD5197
Drug Name:
Molecular Formula:	C22H28N4O6
Canonical SMILES:	OCC[NH2+]CCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCC[NH2+]CCO
Standard InCHI:	InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2/p+2
Standard InCHIKey:	KKZJGLLVHKMTCM-UHFFFAOYSA-P
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5197

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	251
0.1-0.2	1256
0.2-0.3	5311
0.3-0.4	7427
0.4-0.5	7760
0.5-0.6	8118
0.6-0.7	745
0.7-0.8	22
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	0.7638	NPC317727
Intermediate Similarity	0.7634	NPC471778
Intermediate Similarity	0.7537	NPC133156
Intermediate Similarity	0.75	NPC112336
Intermediate Similarity	0.75	NPC474814
Intermediate Similarity	0.7419	NPC204867
Intermediate Similarity	0.7379	NPC478075
Intermediate Similarity	0.7236	NPC474059
Intermediate Similarity	0.7228	NPC170333
Intermediate Similarity	0.7216	NPC474815

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD5197 OpenBabel08211706322D 42 44 0 0 0 0 0 0 0 0999 V2000 -2.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 1.5981 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 -6.3660 3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5000 3.3301 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5000 -1.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 1.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2321 5.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 4.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 2.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 2.4641 0.0000 H 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 -7.2321 6.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -4.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 31 2 0 0 0 0 22 32 2 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 M CHG 2 23 1 24 1 M END $$$$

External Identifiers

TTD	DAP001348
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	51151
ChEBI
CAS Number

Drug Properties

Molecular Weight	446.22
ALogP	-6.0046
MLogP	2.78
XLogP	-1.942
HDA	6
HBD	8
Rotatable Bonds	16
TPSA	172.34
RO5 Violation	2