NPASS drugs

Drug Information

Drug ID:	NPD8470
Drug Name:
Molecular Formula:	C46H63NO15
Canonical SMILES:	C=CC1O[C@H]2C[C@H]3OC[C@]3([C@@H]3[C@@]2([C@@H](O1)[C@@H](OC(=O)C)C1=C(C)[C@H](C[C@@]([C@H]3OC(=O)c2ccccc2)(C1(C)C)O)OC(=O)C([C@@H](N=C(OC(C)(C)C)O)CC(C)C)O)C)OC(=O)C
Standard InCHI:	"InChI=1S/C46H63NO15/c1-13-32-58-30-20-31-45(22-55-31,61-26(6)49)36-38(60-39(51)27-17-15-14-16-18-27)46(54)21-29(57-40(52)34(50)28(19-23(2)3)47-41(53)62-42(7,8)9)24(4)33(43(46,10)11)35(56-25(5)48)37(59-32)44(30,36)12/h13-18,23,28-32,34-38,50,54H,1,19-22H2,2-12H3,(H,47,53)/t28-,29-,30-,31+,32?,34?,35-,36-,37-,38-,44+,45-,46+/m0/s1"
Standard InCHIKey:	FDTAUJJRHBRHIJ-MUVVMLKJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8470

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	45690
0.1-0.2	157623
0.2-0.3	7869
0.3-0.4	372
0.4-0.5	152
0.5-0.6	26
0.6-0.7	3
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	0.66	NPC79477
Remote Similarity	0.66	NPC595336
Remote Similarity	0.619	NPC5681
Remote Similarity	0.5619	NPC246777
Remote Similarity	0.5619	NPC556569
Remote Similarity	0.5478	NPC259082
Remote Similarity	0.5478	NPC524446
Remote Similarity	0.5472	NPC579380
Remote Similarity	0.5421	NPC153235
Remote Similarity	0.5421	NPC521390
Remote Similarity	0.5333	NPC471623
Remote Similarity	0.5278	NPC119099
Remote Similarity	0.5278	NPC587832
Remote Similarity	0.525	NPC102167
Remote Similarity	0.525	NPC478328
Remote Similarity	0.525	NPC488127
Remote Similarity	0.5194	NPC472391
Remote Similarity	0.5194	NPC27650
Remote Similarity	0.5185	NPC94567
Remote Similarity	0.5185	NPC593428
Remote Similarity	0.5185	NPC605573
Remote Similarity	0.5156	NPC472392
Remote Similarity	0.5156	NPC116862
Remote Similarity	0.5124	NPC327699
Remote Similarity	0.5078	NPC32519
Remote Similarity	0.5078	NPC289383
Remote Similarity	0.5077	NPC289155
Remote Similarity	0.5047	NPC278285
Remote Similarity	0.5038	NPC479185

Drug Structure

NPD8470 OpenBabel08211713022D 65 70 0 0 1 0 0 0 0 0999 V2000 2.3579 4.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 -2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 -1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 2.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 4.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5136 2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5136 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 4.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -4.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -3.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 -4.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 -3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 2.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 3.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -2.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9055 1.6336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9432 1.6336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9432 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9432 3.2673 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6657 2.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 0.8168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1070 2.5625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4716 0.8168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4716 2.4504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1070 0.7048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7120 -1.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6657 1.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8104 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 3.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 0.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -1.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -0.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 0.6281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -0.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 3.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4345 -1.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 0.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 2.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 2.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 1.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 42 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 43 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 29 1 0 0 0 0 21 46 1 0 0 0 0 22 45 1 0 0 0 0 22 55 1 0 0 0 0 24 29 1 0 0 0 0 24 33 2 0 0 0 0 25 48 2 0 0 0 0 25 56 1 0 0 0 0 26 49 2 0 0 0 0 26 61 1 0 0 0 0 27 39 1 0 0 0 0 28 19 1 1 0 0 0 28 34 1 0 0 0 0 28 47 1 0 0 0 0 29 57 1 1 0 0 0 30 44 1 1 0 0 0 30 58 1 0 0 0 0 31 45 1 1 0 0 0 31 55 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 35 1 0 0 0 0 33 43 1 0 0 0 0 34 40 1 0 0 0 0 34 50 1 0 0 0 0 35 37 1 0 0 0 0 35 56 1 6 0 0 0 36 38 1 0 0 0 0 36 44 1 1 0 0 0 36 45 1 0 0 0 0 37 44 1 6 0 0 0 37 59 1 0 0 0 0 38 46 1 6 0 0 0 38 60 1 0 0 0 0 39 51 2 0 0 0 0 39 60 1 0 0 0 0 40 52 2 0 0 0 0 40 57 1 0 0 0 0 41 47 2 3 0 0 0 41 53 1 0 0 0 0 41 62 1 0 0 0 0 42 62 1 0 0 0 0 43 46 1 0 0 0 0 44 12 1 1 0 0 0 45 61 1 6 0 0 0 46 54 1 6 0 0 0 50 63 1 0 0 0 0 53 64 1 0 0 0 0 54 65 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002094
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57339443
ChEBI
CAS Number

Drug Properties

Molecular Weight	869.42
ALogP	2.1016
MLogP	4.76
XLogP	6.639
HDA	16
HBD	3
Rotatable Bonds	31
TPSA	215.17
RO5 Violation	3