NPASS drugs

Drug Information

Drug ID:	NPD7824
Drug Name:
Molecular Formula:	C33H45N5O5
Canonical SMILES:	CCC(C1C(=O)N2CCCC2C2(N1C(=O)C(O2)(N=C(C1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3)O)C(C)C)O)(C)C
Standard InCHI:	"InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)"
Standard InCHIKey:	YLXBZBPHTNJZQE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7824

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	106007
0.1-0.2	103261
0.2-0.3	2342
0.3-0.4	69
0.4-0.5	45
0.5-0.6	10
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6239	NPC155444
Remote Similarity	0.6239	NPC224542
Remote Similarity	0.6239	NPC137993
Remote Similarity	0.6147	NPC527902
Remote Similarity	0.5965	NPC56109
Remote Similarity	0.5965	NPC230554
Remote Similarity	0.5965	NPC306412
Remote Similarity	0.5965	NPC203217
Remote Similarity	0.563	NPC557604
Remote Similarity	0.5526	NPC58642
Remote Similarity	0.5526	NPC49336
Remote Similarity	0.5526	NPC249875
Remote Similarity	0.5294	NPC273359
Remote Similarity	0.5294	NPC191382

Drug Structure

NPD7824 OpenBabel08211712032D 46 52 0 0 1 0 0 0 0 0999 V2000 -0.1910 4.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 4.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 3.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 3.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4782 -0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 -0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6785 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2778 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 -0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 2.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2782 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4786 2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 1.0973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.6787 0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8791 1.0973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.2781 0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8791 2.0208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7535 0.2777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.4783 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 2.1548 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4381 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 0.6115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8149 0.5292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -8.0777 1.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 1.0973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 2.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 0.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -0.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 2.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 2.3335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -0.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0117 0.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 -0.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -1.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 36 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 21 1 0 0 0 0 11 23 2 0 0 0 0 12 25 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 32 1 0 0 0 0 19 26 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 0 0 0 0 24 36 1 0 0 0 0 25 33 1 0 0 0 0 25 37 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 27 38 1 0 0 0 0 28 35 2 3 0 0 0 28 39 1 0 0 0 0 29 37 1 0 0 0 0 29 40 2 0 0 0 0 30 32 1 0 0 0 0 30 38 1 0 0 0 0 30 41 2 0 0 0 0 32 35 1 0 0 0 0 32 43 1 0 0 0 0 33 38 1 0 0 0 0 33 42 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 39 45 1 0 0 0 0 42 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000901
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	592735
ChEBI
CAS Number

Drug Properties

Molecular Weight	591.34
ALogP	-0.8038
MLogP	3.99
XLogP	3.337
HDA	10
HBD	3
Rotatable Bonds	13
TPSA	121.7
RO5 Violation	0