NPASS drugs

Drug Information

Drug ID:	NPD3723
Drug Name:
Molecular Formula:	C19H35N3O5
Canonical SMILES:	CCCCC[C@@H](C(=N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)O)CC(=NO)O
Standard InCHI:	InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
Standard InCHIKey:	XJLATMLVMSFZBN-VYDXJSESSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3723

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	60
0.1-0.2	2544
0.2-0.3	15884
0.3-0.4	10521
0.4-0.5	1414
0.5-0.6	357
0.6-0.7	69
0.7-0.8	34
0.8-0.85	7
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8095	NPC476156
Intermediate Similarity	0.8095	NPC476137
Intermediate Similarity	0.8095	NPC476117
Intermediate Similarity	0.8095	NPC476243
Intermediate Similarity	0.8065	NPC134504
Intermediate Similarity	0.8065	NPC47076
Intermediate Similarity	0.8	NPC476302
Intermediate Similarity	0.7976	NPC31756
Intermediate Similarity	0.7791	NPC470783
Intermediate Similarity	0.7765	NPC312315

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Drug Structure

NPD3723 OpenBabel08211703112D 31 31 0 0 1 0 0 0 0 0999 V2000 -2.9417 5.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 6.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 5.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 4.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 4.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 3.6036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8136 3.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.9563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 3.6547 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 1.6750 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 4.9418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 3.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 4.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 1.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 5.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 4.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 4.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 15 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 23 1 0 0 0 0 14 8 1 6 0 0 0 14 18 1 0 0 0 0 15 12 1 6 0 0 0 15 22 1 0 0 0 0 16 21 2 3 0 0 0 16 24 1 0 0 0 0 17 13 1 6 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 3 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 26 2 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000154
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	443600
ChEBI
CAS Number

Drug Properties

Molecular Weight	385.26
ALogP	-2.229
MLogP	2.67
XLogP	2.401
HDA	6
HBD	4
Rotatable Bonds	19
TPSA	125.95
RO5 Violation	1