NPASS drugs

Drug Information

Drug ID:	NPD8175
Drug Name:	BILD-1351
Molecular Formula:	C39H68N4O7
Canonical SMILES:	CC[C@H](C(C)(C)C)N=C([C@H](C1(CCCC1)C(=O)O)N=C([C@H](CC(=O)C(C)(C)C)CC(=O)[C@H](C(C)(C)C)NC(=N[C@@H]1[C@H](C)CCC[C@@H]1C)O)O)O
Standard InCHI:	InChI=1S/C39H68N4O7/c1-13-27(36(4,5)6)40-33(47)31(39(34(48)49)19-14-15-20-39)42-32(46)25(22-28(45)37(7,8)9)21-26(44)30(38(10,11)12)43-35(50)41-29-23(2)17-16-18-24(29)3/h23-25,27,29-31H,13-22H2,1-12H3,(H,40,47)(H,42,46)(H,48,49)(H2,41,43,50)/t23-,24+,25-,27+,29-,30+,31+/m0/s1
Standard InCHIKey:	BICMJCLCIQRONK-ZVZMXPSCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8175

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	93
0.1-0.2	1687
0.2-0.3	14631
0.3-0.4	11313
0.4-0.5	2907
0.5-0.6	248
0.6-0.7	11
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 Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6327	NPC470110
Remote Similarity	0.6273	NPC304454
Remote Similarity	0.6224	NPC470109
Remote Similarity	0.6183	NPC477518
Remote Similarity	0.6172	NPC475340
Remote Similarity	0.6148	NPC15413
Remote Similarity	0.6122	NPC470108
Remote Similarity	0.6063	NPC470621
Remote Similarity	0.6063	NPC222481
Remote Similarity	0.6018	NPC477729
Remote Similarity	0.6	NPC227051
Remote Similarity	0.5984	NPC259586
Remote Similarity	0.5932	NPC472736
Remote Similarity	0.5926	NPC314466
Remote Similarity	0.5909	NPC95478
Remote Similarity	0.5909	NPC155670
Remote Similarity	0.5909	NPC145748
Remote Similarity	0.5854	NPC241394
Remote Similarity	0.5847	NPC47076
Remote Similarity	0.5847	NPC134504
Remote Similarity	0.584	NPC473994
Remote Similarity	0.5818	NPC477730
Remote Similarity	0.581	NPC86064
Remote Similarity	0.5802	NPC477237
Remote Similarity	0.5794	NPC191774
Remote Similarity	0.5772	NPC128303
Remote Similarity	0.5769	NPC209734
Remote Similarity	0.5766	NPC472351
Remote Similarity	0.5763	NPC174117
Remote Similarity	0.5741	NPC478017
Remote Similarity	0.5741	NPC315131
Remote Similarity	0.5741	NPC315535
Remote Similarity	0.5714	NPC477238
Remote Similarity	0.5714	NPC469388
Remote Similarity	0.5714	NPC477519
Remote Similarity	0.5714	NPC469389
Remote Similarity	0.5714	NPC43219
Remote Similarity	0.5714	NPC472737
Remote Similarity	0.5685	NPC142761
Remote Similarity	0.5673	NPC328457
Remote Similarity	0.5652	NPC477937
Remote Similarity	0.5652	NPC322966
Remote Similarity	0.5648	NPC316242
Remote Similarity	0.562	NPC220234
Remote Similarity	0.5619	NPC315897
Remote Similarity	0.5614	NPC477728

Drug Structure

NPD8175 OpenBabel08211713002D 55 56 0 0 1 0 0 0 0 0999 V2000 -10.2100 -3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7012 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7188 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0608 -2.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 -4.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -5.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -2.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3592 -3.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5283 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2230 -0.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6530 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7770 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -2.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 -4.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -0.4912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1050 -3.9298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4033 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3592 -2.4561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2542 -5.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5525 -1.4737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8067 -1.9649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9558 -3.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6575 -2.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 -0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2100 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -4.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8067 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -1.9649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -0.4912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -2.4561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -0.4912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -6.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8067 -3.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6575 -3.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 0.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 0.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8067 -4.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -3.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1824 0.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 1.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 4 36 1 0 0 0 0 5 36 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 37 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 38 1 0 0 0 0 12 38 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 39 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 2 1 6 0 0 0 23 29 1 0 0 0 0 24 3 1 6 0 0 0 24 29 1 0 0 0 0 25 21 1 1 0 0 0 25 32 1 0 0 0 0 26 44 2 0 0 0 0 27 13 1 6 0 0 0 27 36 1 0 0 0 0 27 40 1 0 0 0 0 28 37 1 0 0 0 0 28 45 2 0 0 0 0 29 41 1 6 0 0 0 30 26 1 1 0 0 0 30 38 1 0 0 0 0 30 43 1 0 0 0 0 31 33 1 6 0 0 0 31 39 1 0 0 0 0 31 42 1 0 0 0 0 32 42 2 3 0 0 0 32 46 1 0 0 0 0 33 40 2 3 0 0 0 33 47 1 0 0 0 0 34 39 1 0 0 0 0 34 48 2 0 0 0 0 34 49 1 0 0 0 0 35 41 2 3 0 0 0 35 43 1 0 0 0 0 35 50 1 0 0 0 0 43 51 1 0 0 0 0 46 52 1 0 0 0 0 47 53 1 0 0 0 0 49 54 1 0 0 0 0 50 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015299
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	704.51
ALogP	2.3815
MLogP	4.54
XLogP	6.385
HDA	11
HBD	5
Rotatable Bonds	34
TPSA	181.24
RO5 Violation	3