NPASS drugs

Drug Information

Drug ID:	NPD8172
Drug Name:	Soblidotin
Molecular Formula:	C39H67N5O6
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(=NCCc1ccccc1)O)C)OC)OC)C
Standard InCHI:	InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28-,30+,31-,33+,34-,35+,36-/m1/s1
Standard InCHIKey:	DZMVCVHATYROOS-GMVCSKOMSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8172

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	94
0.1-0.2	559
0.2-0.3	1863
0.3-0.4	10110
0.4-0.5	15016
0.5-0.6	2534
0.6-0.7	454
0.7-0.8	180
0.8-0.85	52
0.85-0.9	27
0.9-0.95	1
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
High Similarity	0.9	NPC162104
High Similarity	0.8947	NPC248283
High Similarity	0.8906	NPC6975
High Similarity	0.8906	NPC46427
High Similarity	0.8905	NPC476978
High Similarity	0.8872	NPC287401
High Similarity	0.8841	NPC5620
High Similarity	0.8828	NPC252878
High Similarity	0.8819	NPC200964
High Similarity	0.8815	NPC471265

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Drug Structure

NPD8172 OpenBabel08211713002D 52 53 0 0 1 0 0 0 0 0999 V2000 -4.7553 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -4.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -6.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 -7.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -7.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -6.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -4.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 -3.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 -2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -1.5933 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 7.8417 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.0933 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 -1.1590 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 -5.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -7.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 -1.9052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9757 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3669 -2.2653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -5.1998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4467 -6.2290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3179 -2.5743 0.0000 C 0 0 1 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 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 -5.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 -4.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 -5.8689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -5.9200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 -3.5525 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 0.5352 -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 -0.0885 -4.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -3.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -2.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -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 25 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 8 42 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 27 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 23 1 0 0 0 0 18 29 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 40 1 0 0 0 0 23 44 1 0 0 0 0 24 32 1 0 0 0 0 27 6 1 1 0 0 0 27 35 1 0 0 0 0 28 7 1 1 0 0 0 28 36 1 0 0 0 0 28 37 1 0 0 0 0 30 36 1 1 0 0 0 30 44 1 0 0 0 0 31 24 1 1 0 0 0 31 35 1 0 0 0 0 31 49 1 0 0 0 0 32 44 1 0 0 0 0 32 45 2 0 0 0 0 33 25 1 1 0 0 0 33 39 1 0 0 0 0 33 41 1 0 0 0 0 34 26 1 6 0 0 0 34 38 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 1 0 0 0 36 50 1 1 0 0 0 37 40 2 3 0 0 0 37 46 1 0 0 0 0 38 41 2 3 0 0 0 38 47 1 0 0 0 0 39 43 1 0 0 0 0 39 48 2 0 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	701.51
ALogP	-0.8814
MLogP	4.54
XLogP	6.213
HDA	11
HBD	2
Rotatable Bonds	36
TPSA	127.5
RO5 Violation	3