NPASS drugs

Drug Information

Drug ID:	NPD8356
Drug Name:
Molecular Formula:	C43H49N7O10
Canonical SMILES:	CCC1N=C(O)C(N=C(c2ncccc2O)O)C(C)OC(=O)C(N=C(C2N(C(=O)C(N(C(=O)C3N(C1=O)CCC3)C)Cc1ccccc1)CCC(=O)C2)O)c1ccccc1
Standard InCHI:	InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)
Standard InCHIKey:	FEPMHVLSLDOMQC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8356

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	260
0.1-0.2	1401
0.2-0.3	7289
0.3-0.4	6505
0.4-0.5	11635
0.5-0.6	2186
0.6-0.7	1460
0.7-0.8	147
0.8-0.85	3
0.85-0.9	1
0.9-0.95	2
0.95-1	1

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	0.9801	NPC186351
High Similarity	0.9356	NPC313804
High Similarity	0.9356	NPC315804
High Similarity	0.8812	NPC316403
Intermediate Similarity	0.8056	NPC314270
Intermediate Similarity	0.8045	NPC24370
Intermediate Similarity	0.8045	NPC319232
Intermediate Similarity	0.7991	NPC220852
Intermediate Similarity	0.7965	NPC285343
Intermediate Similarity	0.7911	NPC323752

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Drug Structure

NPD8356 OpenBabel08211713012D 64 69 0 0 1 0 0 0 0 0999 V2000 2.7922 5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 1.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 4.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8509 -3.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 -3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9014 -3.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5052 -3.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -3.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 4.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6062 -2.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2099 -2.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4367 -2.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 -3.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7273 3.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -2.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 4.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 -1.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6701 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -2.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 0.9653 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2605 -1.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 -2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 -3.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 3.7132 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9410 2.8891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8867 -1.9401 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7206 0.1892 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9594 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 1.9148 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1011 -1.5694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1958 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 -2.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 2.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 1.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 3.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3598 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 -0.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 3.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 2.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9706 -2.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 1.1599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 3.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 -1.4495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 -0.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -3.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 3.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 1.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 4.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3758 2.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 -1.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 -1.4347 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 -4.6254 -0.7301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -3.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 4.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 25 1 0 0 0 0 3 48 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 18 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 15 27 2 0 0 0 0 16 27 1 0 0 0 0 17 30 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 44 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 25 34 1 0 0 0 0 25 60 1 0 0 0 0 27 35 1 0 0 0 0 28 51 2 0 0 0 0 29 40 1 0 0 0 0 29 45 1 0 0 0 0 30 41 1 0 0 0 0 30 49 1 0 0 0 0 31 37 1 0 0 0 0 31 50 1 0 0 0 0 32 42 1 0 0 0 0 32 48 1 0 0 0 0 33 36 2 0 0 0 0 33 52 1 0 0 0 0 34 38 1 0 0 0 0 34 46 1 0 0 0 0 35 43 1 0 0 0 0 35 47 1 0 0 0 0 36 39 1 0 0 0 0 36 44 1 0 0 0 0 37 47 2 3 0 0 0 37 53 1 0 0 0 0 38 45 2 3 0 0 0 38 54 1 0 0 0 0 39 46 2 3 0 0 0 39 55 1 0 0 0 0 40 49 1 0 0 0 0 40 56 2 0 0 0 0 41 48 1 0 0 0 0 41 57 2 0 0 0 0 42 50 1 0 0 0 0 42 58 2 0 0 0 0 43 59 2 0 0 0 0 43 60 1 0 0 0 0 52 61 1 0 0 0 0 53 62 1 0 0 0 0 54 63 1 0 0 0 0 55 64 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001649; DNAP001663
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24847675; 11979535
ChEBI
CAS Number

Drug Properties

Molecular Weight	823.35
ALogP	-4.4613
MLogP	4.32
XLogP	4.986
HDA	16
HBD	4
Rotatable Bonds	13
TPSA	235.19
RO5 Violation	1