NPASS drugs

Drug Information

Drug ID:	NPD6421
Drug Name:	LAF-389
Molecular Formula:	C25H42N2O8
Canonical SMILES:	CO[C@H]([C@@H]([C@H]([C@@H](/C=C/C(C)(C)C)O)O)O)C(=N[C@H]1CC[C@H](CN=C1O)OC(=O)C1CCCCC1)O
Standard InCHI:	InChI=1S/C25H42N2O8/c1-25(2,3)13-12-18(28)19(29)20(30)21(34-4)23(32)27-17-11-10-16(14-26-22(17)31)35-24(33)15-8-6-5-7-9-15/h12-13,15-21,28-30H,5-11,14H2,1-4H3,(H,26,31)(H,27,32)/b13-12+/t16-,17+,18-,19+,20-,21-/m1/s1
Standard InCHIKey:	XSYJUVKQRPLTAU-BKMGADMVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6421

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	62
0.1-0.2	325
0.2-0.3	1919
0.3-0.4	12417
0.4-0.5	9804
0.5-0.6	5789
0.6-0.7	540
0.7-0.8	33
0.8-0.85	0
0.85-0.9	0
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	0.9314	NPC74035
Intermediate Similarity	0.7692	NPC39290
Intermediate Similarity	0.7692	NPC159369
Intermediate Similarity	0.7679	NPC475918
Intermediate Similarity	0.7624	NPC228638
Intermediate Similarity	0.7603	NPC273185
Intermediate Similarity	0.7581	NPC329919
Intermediate Similarity	0.7581	NPC477793
Intermediate Similarity	0.7522	NPC201128
Intermediate Similarity	0.75	NPC29501

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Drug Structure

NPD6421 OpenBabel08211709092D 40 41 0 0 1 0 0 0 0 0999 V2000 -1.1774 -7.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 -6.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -7.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 -2.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 -3.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 -2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -5.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 -6.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 -0.2686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1347 -1.7969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1242 -5.2513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5581 -4.3503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5553 -4.2756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9892 -3.3746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3653 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 -2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 -0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 -7.0533 0.0000 C 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 0.4287 -2.6231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -6.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -3.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -5.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -1.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 -1.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 0.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -3.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 0.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -6.9785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 -3.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -5.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 -0.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -1.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 24 1 0 0 0 0 16 35 1 1 0 0 0 17 22 1 0 0 0 0 17 27 1 1 0 0 0 18 12 1 6 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 6 0 0 0 20 21 1 0 0 0 0 20 30 1 6 0 0 0 21 23 1 6 0 0 0 21 34 1 0 0 0 0 22 26 2 0 0 0 0 22 31 1 0 0 0 0 23 27 2 3 0 0 0 23 32 1 0 0 0 0 24 33 2 0 0 0 0 24 35 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002288
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	498.29
ALogP	-1.4649
MLogP	3.11
XLogP	2.224
HDA	10
HBD	5
Rotatable Bonds	20
TPSA	161.4
RO5 Violation	1