NPASS drugs

Drug Information

Drug ID:	NPD1777
Drug Name:	S-Adenosyl Methionine
Molecular Formula:	C15H22N6O5S
Canonical SMILES:	C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)[O-])N
Standard InCHI:	"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1"
Standard InCHIKey:	MEFKEPWMEQBLKI-AIRLBKTGSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1777

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	93317
0.1-0.2	117399
0.2-0.3	347
0.3-0.4	417
0.4-0.5	178
0.5-0.6	49
0.6-0.7	15
0.7-0.8	5
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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
High Similarity	1.0	NPC325906
High Similarity	1.0	NPC511513
High Similarity	1.0	NPC599868
Intermediate Similarity	0.831	NPC318958
Intermediate Similarity	0.7887	NPC320774
Intermediate Similarity	0.7887	NPC320051
Intermediate Similarity	0.7826	NPC328662
Intermediate Similarity	0.7571	NPC324135
Intermediate Similarity	0.7432	NPC320773
Remote Similarity	0.6835	NPC319273
Remote Similarity	0.6571	NPC514003
Remote Similarity	0.641	NPC563538
Remote Similarity	0.641	NPC606116
Remote Similarity	0.6364	NPC317821
Remote Similarity	0.6176	NPC156461
Remote Similarity	0.6176	NPC322476
Remote Similarity	0.6176	NPC107374
Remote Similarity	0.6176	NPC2499
Remote Similarity	0.6176	NPC532382
Remote Similarity	0.6176	NPC584269
Remote Similarity	0.6176	NPC600382
Remote Similarity	0.6176	NPC605359
Remote Similarity	0.6176	NPC609539
Remote Similarity	0.6176	NPC612067
Remote Similarity	0.5949	NPC324484
Remote Similarity	0.5823	NPC316774
Remote Similarity	0.5802	NPC566076
Remote Similarity	0.5802	NPC605894
Remote Similarity	0.5753	NPC136349
Remote Similarity	0.5753	NPC219313
Remote Similarity	0.5753	NPC525749
Remote Similarity	0.5714	NPC328479
Remote Similarity	0.5714	NPC604652
Remote Similarity	0.5676	NPC578663
Remote Similarity	0.56	NPC542450
Remote Similarity	0.5595	NPC241482
Remote Similarity	0.5455	NPC177964
Remote Similarity	0.5443	NPC319099
Remote Similarity	0.5417	NPC229974
Remote Similarity	0.5417	NPC292506
Remote Similarity	0.5385	NPC185991
Remote Similarity	0.5385	NPC321814
Remote Similarity	0.5385	NPC509277
Remote Similarity	0.5385	NPC611766
Remote Similarity	0.5375	NPC325378
Remote Similarity	0.5333	NPC497909
Remote Similarity	0.5309	NPC319558
Remote Similarity	0.5301	NPC316617
Remote Similarity	0.5263	NPC514171
Remote Similarity	0.5181	NPC327314
Remote Similarity	0.5176	NPC316618
Remote Similarity	0.5176	NPC327566
Remote Similarity	0.5176	NPC518734
Remote Similarity	0.5135	NPC558524
Remote Similarity	0.5135	NPC574345
Remote Similarity	0.5135	NPC609472
Remote Similarity	0.5125	NPC552222
Remote Similarity	0.5125	NPC598126
Remote Similarity	0.5122	NPC324198
Remote Similarity	0.5122	NPC316939
Remote Similarity	0.5122	NPC326529
Remote Similarity	0.5122	NPC319100
Remote Similarity	0.5122	NPC603572
Remote Similarity	0.5122	NPC607210
Remote Similarity	0.5116	NPC321692
Remote Similarity	0.5116	NPC543756
Remote Similarity	0.5106	NPC319860
Remote Similarity	0.506	NPC130586
Remote Similarity	0.506	NPC317780
Remote Similarity	0.506	NPC539967
Remote Similarity	0.506	NPC602178
Remote Similarity	0.5059	NPC323090
Remote Similarity	0.5053	NPC324088

Drug Structure

NPD1777 OpenBabel08211701082D 33 35 0 0 1 0 0 0 0 0999 V2000 -2.9508 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3109 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9582 1.7091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9941 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8601 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6492 2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 1.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -1.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -1.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 2.8681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 3.4033 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 0.4307 0.0000 S 0 3 3 0 0 0 0 0 0 0 0 0 -6.6055 2.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 0.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -0.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 18 2 0 0 0 0 5 19 1 0 0 0 0 6 20 2 0 0 0 0 6 21 1 0 0 0 0 7 2 1 6 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 4 1 1 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 6 0 0 0 11 14 1 0 0 0 0 11 23 1 6 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 21 1 1 0 0 0 14 26 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M CHG 2 25 -1 27 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	398.14
ALogP	-3.8175
MLogP	1.79
XLogP	-3.865
HDA	11
HBD	4
Rotatable Bonds	13
TPSA	185.46
RO5 Violation	1