NPASS drugs

Drug Information

Drug ID:	NPD5728
Drug Name:
Molecular Formula:	C23H32N4O4
Canonical SMILES:	OC(=O)[C@H](N=C(CN=C(CCCC1CCNCC1)O)O)CCc1c[nH]c2c1cccc2
Standard InCHI:	InChI=1S/C23H32N4O4/c28-21(7-3-4-16-10-12-24-13-11-16)26-15-22(29)27-20(23(30)31)9-8-17-14-25-19-6-2-1-5-18(17)19/h1-2,5-6,14,16,20,24-25H,3-4,7-13,15H2,(H,26,28)(H,27,29)(H,30,31)/t20-/m1/s1
Standard InCHIKey:	WDRKDCBKBCRZSK-HXUWFJFHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5728

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	226
0.1-0.2	1130
0.2-0.3	7990
0.3-0.4	15711
0.4-0.5	2589
0.5-0.6	1395
0.6-0.7	1130
0.7-0.8	603
0.8-0.85	67
0.85-0.9	38
0.9-0.95	11
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
High Similarity	0.9273	NPC110500
High Similarity	0.9273	NPC203468
High Similarity	0.9273	NPC149155
High Similarity	0.9222	NPC283219
High Similarity	0.9217	NPC267885
High Similarity	0.9128	NPC321708
High Similarity	0.9123	NPC235684
High Similarity	0.9107	NPC126709
High Similarity	0.9107	NPC248041
High Similarity	0.9107	NPC213468

Showing 1 to 10 of 200 entries

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Drug Structure

NPD5728 OpenBabel08211708292D 36 38 0 0 1 0 0 0 0 0999 V2000 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5891 -0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2582 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5454 -0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9055 -1.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5236 0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8837 -1.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2364 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 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 -1.9563 2.0339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9418 0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1927 -0.6423 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 -3.9637 -0.1956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 1.0828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 0.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 -0.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 3.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1708 -0.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 1.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6765 -1.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 3.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 16 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 24 1 0 0 0 0 13 24 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 9 1 1 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 26 2 3 0 0 0 21 28 1 0 0 0 0 22 27 2 3 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004275
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44343739
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.24
ALogP	-2.6848
MLogP	3.11
XLogP	2.373
HDA	8
HBD	5
Rotatable Bonds	14
TPSA	130.3
RO5 Violation	1