NPASS drugs

Drug Information

Drug ID:	NPD5729
Drug Name:
Molecular Formula:	C23H32N4O8
Canonical SMILES:	O=C[C@@H](N=C([C@@H](N=C([C@H](C(C)C)N=C([C@@H](N=C(O)C)Cc1ccc(cc1)O)O)O)C)O)CC(=O)O
Standard InCHI:	InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
Standard InCHIKey:	LPIARALSGDVZEP-SJVNDZIOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5729

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	86
0.1-0.2	581
0.2-0.3	2440
0.3-0.4	9155
0.4-0.5	6040
0.5-0.6	10687
0.6-0.7	1670
0.7-0.8	208
0.8-0.85	14
0.85-0.9	9
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
High Similarity	0.8889	NPC474862
High Similarity	0.8872	NPC6570
High Similarity	0.8712	NPC326966
High Similarity	0.8676	NPC197921
High Similarity	0.8629	NPC317254
High Similarity	0.8626	NPC296712
High Similarity	0.8613	NPC91953
High Similarity	0.8613	NPC469360
High Similarity	0.8504	NPC319950
Intermediate Similarity	0.8421	NPC478147

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD5729 OpenBabel08211708292D 41 41 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 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 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 0.8660 0.5000 0.0000 C 0 0 0 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 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.5000 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 0.8660 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 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 -0.0000 6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 28 2 0 0 0 0 13 3 1 1 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 14 25 2 3 0 0 0 14 29 1 0 0 0 0 16 10 1 1 0 0 0 16 26 1 0 0 0 0 17 30 1 0 0 0 0 18 9 1 1 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 31 2 0 0 0 0 19 32 1 0 0 0 0 20 12 1 6 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 33 1 0 0 0 0 22 27 2 3 0 0 0 22 34 1 0 0 0 0 23 24 2 3 0 0 0 23 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009145
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311139
ChEBI
CAS Number

Drug Properties

Molecular Weight	492.22
ALogP	-1.116
MLogP	2.67
XLogP	0.865
HDA	11
HBD	6
Rotatable Bonds	23
TPSA	204.96
RO5 Violation	3