NPASS drugs

Drug Information

Drug ID:	NPD8416
Drug Name:	BILD-733
Molecular Formula:	C44H70N6O9
Canonical SMILES:	OC[C@H](CC(C)(C)C)N=C([C@H](C1(CCCC1)C(=O)O)N=C([C@H](CC(=O)N1CCCC1)N=C([C@H](C(C)(C)C)N=C([C@@H](N(C(=O)CCc1ccccc1)C)C(C)C)O)O)O)O
Standard InCHI:	InChI=1S/C44H70N6O9/c1-28(2)34(49(9)32(52)20-19-29-17-11-10-12-18-29)38(55)47-35(43(6,7)8)39(56)46-31(25-33(53)50-23-15-16-24-50)37(54)48-36(44(41(58)59)21-13-14-22-44)40(57)45-30(27-51)26-42(3,4)5/h10-12,17-18,28,30-31,34-36,51H,13-16,19-27H2,1-9H3,(H,45,57)(H,46,56)(H,47,55)(H,48,54)(H,58,59)/t30-,31-,34-,35+,36+/m0/s1
Standard InCHIKey:	KEQHTXSUCBEFIM-RNPFFROYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8416

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	83
0.1-0.2	530
0.2-0.3	1625
0.3-0.4	9537
0.4-0.5	15921
0.5-0.6	2599
0.6-0.7	418
0.7-0.8	155
0.8-0.85	22
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	0.8273	NPC476259
Intermediate Similarity	0.8227	NPC476978
Intermediate Similarity	0.8214	NPC263493
Intermediate Similarity	0.8214	NPC269398
Intermediate Similarity	0.8182	NPC6975
Intermediate Similarity	0.8169	NPC5620
Intermediate Similarity	0.8162	NPC130309
Intermediate Similarity	0.8156	NPC161069
Intermediate Similarity	0.8129	NPC471264
Intermediate Similarity	0.8129	NPC471265

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Drug Structure

NPD8416 OpenBabel08211713022D 65 67 0 0 1 0 0 0 0 0999 V2000 5.1197 1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4657 -1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4804 -1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8263 -2.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3862 -2.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3862 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 -2.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 -5.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -6.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -2.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8263 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -5.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 -5.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 -2.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -2.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8533 -2.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1197 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 0.4926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5599 -1.4779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7066 -2.9559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -2.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 -2.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -2.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -4.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 -2.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -4.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 -2.9559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 -2.9559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -0.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -2.4632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 -0.0000 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 -5.1197 -0.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 0.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -2.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -3.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 -4.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 -1.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -4.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 1.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -2.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -0.9853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -4.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 7 43 1 0 0 0 0 8 43 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 29 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 32 1 0 0 0 0 21 44 1 0 0 0 0 22 44 1 0 0 0 0 23 50 1 0 0 0 0 24 50 1 0 0 0 0 25 33 1 0 0 0 0 26 42 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 30 26 1 1 0 0 0 30 45 1 0 0 0 0 31 25 1 6 0 0 0 31 37 1 0 0 0 0 31 46 1 0 0 0 0 32 49 1 0 0 0 0 32 52 2 0 0 0 0 33 50 1 0 0 0 0 33 53 2 0 0 0 0 34 28 1 6 0 0 0 34 38 1 0 0 0 0 34 49 1 0 0 0 0 35 39 1 6 0 0 0 35 43 1 0 0 0 0 35 47 1 0 0 0 0 36 40 1 1 0 0 0 36 44 1 0 0 0 0 36 48 1 0 0 0 0 37 48 2 3 0 0 0 37 54 1 0 0 0 0 38 47 2 3 0 0 0 38 55 1 0 0 0 0 39 46 2 3 0 0 0 39 56 1 0 0 0 0 40 45 2 3 0 0 0 40 57 1 0 0 0 0 41 44 1 0 0 0 0 41 58 2 0 0 0 0 41 59 1 0 0 0 0 51 60 1 0 0 0 0 54 61 1 0 0 0 0 55 62 1 0 0 0 0 56 63 1 0 0 0 0 57 64 1 0 0 0 0 59 65 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010771
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	826.52
ALogP	-0.4672
MLogP	4.65
XLogP	6.858
HDA	15
HBD	6
Rotatable Bonds	38
TPSA	228.51
RO5 Violation	4