NPASS drugs

Drug Information

Drug ID:	NPD6425
Drug Name:
Molecular Formula:	C25H43N13O10
Canonical SMILES:	NCCC[C@H](CC(=N[C@@H]1CN=C(O)[C@H](N=C(O)/C(=C/NC(=N)O)/N=C([C@@H](N=C([C@H](N=C1O)CO)O)CO)O)C1C[C@H](O)NC(=N)N1)O)N
Standard InCHI:	InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11?,12-,14+,15-,17+,18-/m1/s1
Standard InCHIKey:	GXFAIFRPOKBQRV-CPGPLPKBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6425

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	69
0.1-0.2	12562
0.2-0.3	14981
0.3-0.4	2473
0.4-0.5	675
0.5-0.6	114
0.6-0.7	15
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC216278
Remote Similarity	0.6759	NPC314413
Remote Similarity	0.6759	NPC239705
Remote Similarity	0.6759	NPC314398
Remote Similarity	0.6697	NPC166242
Remote Similarity	0.6697	NPC62845
Remote Similarity	0.6697	NPC189854
Remote Similarity	0.6697	NPC322449
Remote Similarity	0.6697	NPC92874
Remote Similarity	0.6636	NPC325900
Remote Similarity	0.6636	NPC10897
Remote Similarity	0.6429	NPC242077
Remote Similarity	0.6186	NPC259586
Remote Similarity	0.6134	NPC222481
Remote Similarity	0.6134	NPC470621
Remote Similarity	0.6	NPC313813
Remote Similarity	0.5806	NPC323762
Remote Similarity	0.5729	NPC328457
Remote Similarity	0.57	NPC191774
Remote Similarity	0.5673	NPC229249
Remote Similarity	0.566	NPC62927
Remote Similarity	0.566	NPC190334

Drug Structure

NPD6425 OpenBabel08211709092D 67 68 0 0 1 0 0 0 0 0999 V2000 -4.2858 6.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0376 5.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 7.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5944 4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 0.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9560 1.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -4.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4355 -4.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9505 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 4.7087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9616 -0.3902 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.9560 1.4284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0321 -3.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8799 -3.2163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9697 -0.5853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3993 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 0.7518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9424 -0.5853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8799 1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 -3.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9697 -1.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 0.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 -0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 -5.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 7.9889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8956 4.3872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -1.6988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 -5.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 1.0457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 -4.9446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1511 2.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9560 -3.5989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5870 0.3386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5870 -2.5092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -1.1420 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 -2.9424 -1.5853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4333 -3.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2719 0.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4523 2.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4355 1.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -3.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1511 -4.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9505 -1.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 0.8942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -6.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 8.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 7.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 3.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 5.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 -1.5037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 -6.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 -5.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 -2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 0.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9889 -4.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6126 1.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2573 1.7663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 2.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4333 1.8118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -2.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0980 -4.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2719 -2.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 1.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -7.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 7 13 2 0 0 0 0 7 31 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 2 1 1 0 0 0 10 27 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 6 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 8 1 6 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 15 9 1 1 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 32 2 3 0 0 0 16 41 1 0 0 0 0 17 37 1 0 0 0 0 17 42 1 6 0 0 0 18 23 1 1 0 0 0 18 38 1 0 0 0 0 19 34 2 3 0 0 0 19 43 1 0 0 0 0 20 38 2 3 0 0 0 20 44 1 0 0 0 0 21 33 2 3 0 0 0 21 45 1 0 0 0 0 22 35 2 3 0 0 0 22 46 1 0 0 0 0 23 30 2 3 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 29 2 0 0 0 0 25 31 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 39 58 1 0 0 0 0 40 59 1 0 0 0 0 41 60 1 0 0 0 0 42 61 1 0 0 0 0 43 62 1 0 0 0 0 44 63 1 0 0 0 0 45 64 1 0 0 0 0 46 65 1 0 0 0 0 47 66 1 0 0 0 0 48 67 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001654
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3034080
ChEBI
CAS Number

Drug Properties

Molecular Weight	685.33
ALogP	-6.0183
MLogP	1.68
XLogP	-3.628
HDA	23
HBD	17
Rotatable Bonds	23
TPSA	412.29
RO5 Violation	3