NPASS drugs

Drug Information

Drug ID:	NPD8339
Drug Name:
Molecular Formula:	C42H68N6O6S
Canonical SMILES:	CC[C@H]([C@@H](N(C(=O)[C@@H](C(C)C)N=C([C@H](N(C)C)C(C)C)O)C)[C@H](CC(=O)N1CCC[C@@H]1[C@H]([C@@H](C(=N[C@@H](c1nccs1)Cc1ccccc1)O)C)OC)OC)C
Standard InCHI:	InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m1/s1
Standard InCHIKey:	OFDNQWIFNXBECV-MOFABKIVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8339

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	184
0.1-0.2	1171
0.2-0.3	8136
0.3-0.4	16130
0.4-0.5	3408
0.5-0.6	1597
0.6-0.7	238
0.7-0.8	22
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	2

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	1.0	NPC106235
High Similarity	1.0	NPC239660
High Similarity	0.8977	NPC161143
Intermediate Similarity	0.8144	NPC75498
Intermediate Similarity	0.7906	NPC165538
Intermediate Similarity	0.7828	NPC257511
Intermediate Similarity	0.7801	NPC329961
Intermediate Similarity	0.7801	NPC122427
Intermediate Similarity	0.7592	NPC96016
Intermediate Similarity	0.7554	NPC475920

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Drug Structure

NPD8339 OpenBabel08211713012D 57 59 0 0 1 0 0 0 0 0999 V2000 -11.7785 1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7081 4.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1728 6.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7355 7.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0413 7.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8764 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 6.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 4.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5001 3.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6959 2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0354 2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1924 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2142 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6924 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1822 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9649 5.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7844 7.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0843 1.9052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3776 -0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9135 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1097 -0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3901 2.2653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2312 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0139 5.1998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5765 6.2290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3412 2.5743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2437 0.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3197 5.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8059 4.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2707 5.8689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6255 5.9200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5491 3.5525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0232 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4880 1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1117 4.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8549 3.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6470 2.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 4.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 8 46 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 30 2 0 0 0 0 19 30 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 48 1 0 0 0 0 23 55 1 0 0 0 0 24 30 1 0 0 0 0 25 34 1 0 0 0 0 28 6 1 6 0 0 0 28 37 1 0 0 0 0 29 7 1 1 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 31 24 1 6 0 0 0 31 41 1 0 0 0 0 31 44 1 0 0 0 0 32 38 1 1 0 0 0 32 48 1 0 0 0 0 33 25 1 1 0 0 0 33 37 1 0 0 0 0 33 53 1 0 0 0 0 34 48 1 0 0 0 0 34 49 2 0 0 0 0 35 26 1 1 0 0 0 35 42 1 0 0 0 0 35 45 1 0 0 0 0 36 27 1 1 0 0 0 36 40 1 0 0 0 0 36 46 1 0 0 0 0 37 47 1 1 0 0 0 38 54 1 1 0 0 0 39 44 2 3 0 0 0 39 50 1 0 0 0 0 40 45 2 3 0 0 0 40 51 1 0 0 0 0 41 43 2 0 0 0 0 41 55 1 0 0 0 0 42 47 1 0 0 0 0 42 52 2 0 0 0 0 50 56 1 0 0 0 0 51 57 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC006861
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	54600749
ChEBI
CAS Number

Drug Properties

Molecular Weight	784.49
ALogP	-0.4339
MLogP	4.65
XLogP	6.903
HDA	12
HBD	2
Rotatable Bonds	37
TPSA	168.63
RO5 Violation	3