NPASS drugs

Drug Information

Drug ID:	NPD8418
Drug Name:	aramchol
Molecular Formula:	C44H79NO5
Canonical SMILES:	CCCCCCCCCCCCCCCCCCCC(=N[C@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C)O
Standard InCHI:	"InChI=1S/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)/t32-,33+,34+,35-,36+,37+,38-,39+,42+,43+,44-/m1/s1"
Standard InCHIKey:	SHKXZIQNFMOPBS-OOMQYRRCSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8418

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	106292
0.1-0.2	100296
0.2-0.3	4966
0.3-0.4	99
0.4-0.5	74
0.5-0.6	5
0.6-0.7	8
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	0.6389	NPC115767
Remote Similarity	0.6269	NPC322259
Remote Similarity	0.6029	NPC321391
Remote Similarity	0.6029	NPC182184
Remote Similarity	0.6029	NPC324700
Remote Similarity	0.6029	NPC80089
Remote Similarity	0.6029	NPC15342
Remote Similarity	0.6029	NPC612028
Remote Similarity	0.5694	NPC510915
Remote Similarity	0.5616	NPC318201
Remote Similarity	0.5128	NPC171698
Remote Similarity	0.5128	NPC288680
Remote Similarity	0.5128	NPC146975

Drug Structure

NPD8418 OpenBabel08211713022D 54 57 0 0 1 0 0 0 0 0999 V2000 -1.5681 -16.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 2.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -16.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 -16.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 -15.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -14.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 -13.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 -13.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -12.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -11.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 -10.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 -10.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 -9.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 -8.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 -7.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 -7.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -6.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1127 -5.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1123 -4.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 -4.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 -0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 2.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -2.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -2.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 1.4785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5638 -2.4649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2714 -2.4645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8545 0.4930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7090 -0.9854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8551 -2.4654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8542 0.4935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6329 -3.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 -1.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5636 -1.4784 0.0000 C 0 0 2 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 5.1255 -2.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -2.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 1.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 -3.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 3.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 4.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -3.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 1.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -4.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 5.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 43 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 33 1 0 0 0 0 30 38 1 0 0 0 0 31 37 1 0 0 0 0 31 39 1 0 0 0 0 32 2 1 1 0 0 0 32 35 1 0 0 0 0 33 43 1 1 0 0 0 34 45 1 6 0 0 0 35 44 1 6 0 0 0 36 42 1 0 0 0 0 36 44 1 6 0 0 0 37 42 1 0 0 0 0 37 43 1 6 0 0 0 38 42 1 0 0 0 0 38 46 1 1 0 0 0 39 44 1 1 0 0 0 39 47 1 0 0 0 0 40 45 2 3 0 0 0 40 48 1 0 0 0 0 41 49 2 0 0 0 0 41 50 1 0 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 0 0 0 0 50 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007998
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	701.6
ALogP	-5.0097
MLogP	5.64
XLogP	14.712
HDA	6
HBD	4
Rotatable Bonds	31
TPSA	110.35
RO5 Violation	2