NPASS drugs

Drug Information

Drug ID:	NPD8493
Drug Name:
Molecular Formula:	C47H65N11O7
Canonical SMILES:	NC(=N)NCCC[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](CC2CCCCC2)N=C(O)[C@H]2N(C(=O)[C@H](CCCN=C1O)N=C([C@H](Cc1ccccc1)N=C(O)C)O)CCC2)Cc1c[nH]c2c1cccc2
Standard InCHI:	InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
Standard InCHIKey:	YOKBGCTZYPOSQM-HPSWDUTRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8493

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	320
0.1-0.2	1766
0.2-0.3	12010
0.3-0.4	11930
0.4-0.5	1793
0.5-0.6	1584
0.6-0.7	1023
0.7-0.8	386
0.8-0.85	52
0.85-0.9	22
0.9-0.95	4
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	0.9362	NPC473376
High Similarity	0.9171	NPC320968
High Similarity	0.9144	NPC171317
High Similarity	0.9126	NPC213629
High Similarity	0.898	NPC54744
High Similarity	0.8964	NPC54420
High Similarity	0.8929	NPC75634
High Similarity	0.8913	NPC94752
High Similarity	0.8872	NPC162860
High Similarity	0.8842	NPC473640

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Drug Structure

NPD8493 OpenBabel08211713032D 76 81 0 0 1 0 0 0 0 0999 V2000 2.3748 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -4.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 2.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 -3.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 -3.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4112 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0803 -4.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 -7.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 -2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 -2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 -5.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7713 -4.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -6.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 -8.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -4.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 -3.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -2.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 -4.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7932 -3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -5.5851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5088 -1.2660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1069 -0.7660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4784 -1.2660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4784 -4.1454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9848 0.1736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -5.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -4.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -8.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -7.0851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -8.5851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -8.5851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2932 -2.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 0.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -5.4115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -0.7660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -3.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -0.5000 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 3.2409 1.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -6.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -2.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 -2.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 -5.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -6.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 -8.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -9.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -9.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6999 -2.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 2.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -6.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -2.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1473 -1.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1364 -6.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 1.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 30 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 31 1 0 0 0 0 17 33 2 0 0 0 0 18 34 2 0 0 0 0 20 36 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 58 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 53 2 3 0 0 0 29 59 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 52 1 0 0 0 0 35 19 1 6 0 0 0 35 41 1 0 0 0 0 35 54 1 0 0 0 0 36 46 1 0 0 0 0 36 55 1 1 0 0 0 37 25 1 1 0 0 0 37 42 1 0 0 0 0 37 53 1 0 0 0 0 38 26 1 1 0 0 0 38 43 1 0 0 0 0 38 57 1 0 0 0 0 39 27 1 6 0 0 0 39 44 1 0 0 0 0 39 56 1 0 0 0 0 40 21 1 6 0 0 0 40 45 1 0 0 0 0 40 58 1 0 0 0 0 41 50 2 3 0 0 0 41 60 1 0 0 0 0 42 55 2 3 0 0 0 42 61 1 0 0 0 0 43 56 2 3 0 0 0 43 62 1 0 0 0 0 44 54 2 3 0 0 0 44 63 1 0 0 0 0 45 57 2 3 0 0 0 45 64 1 0 0 0 0 46 58 1 0 0 0 0 46 65 2 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 47 51 1 0 0 0 0 48 66 1 0 0 0 0 49 67 1 0 0 0 0 49 68 1 0 0 0 0 51 69 1 0 0 0 0 52 70 1 0 0 0 0 59 71 1 0 0 0 0 60 72 1 0 0 0 0 61 73 1 0 0 0 0 62 74 1 0 0 0 0 63 75 1 0 0 0 0 64 76 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001897
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918468
ChEBI
CAS Number

Drug Properties

Molecular Weight	895.51
ALogP	-5.1429
MLogP	4.65
XLogP	7.355
HDA	18
HBD	10
Rotatable Bonds	22
TPSA	293.54
RO5 Violation	4