NPASS drugs

Drug Information

Drug ID:	NPD4074
Drug Name:
Molecular Formula:	C20H25N10O12P
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=N)nc2O)O)n1cnc2c1[nH]c(=N)nc2O
Standard InCHI:	InChI=1S/C20H25N10O12P/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(34)9(32)6(41-17)2-39-43(37,38)42-12-10(33)5(1-31)40-18(12)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
Standard InCHIKey:	YYNDAHWXMRBBRC-MHARETSRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4074

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	523
0.1-0.2	19865
0.2-0.3	7556
0.3-0.4	2467
0.4-0.5	318
0.5-0.6	71
0.6-0.7	25
0.7-0.8	46
0.8-0.85	5
0.85-0.9	5
0.9-0.95	8
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	0.9796	NPC14590
High Similarity	0.9103	NPC232408
High Similarity	0.9103	NPC64705
High Similarity	0.9097	NPC251233
High Similarity	0.9097	NPC211820
High Similarity	0.9034	NPC177169
High Similarity	0.9034	NPC274384
High Similarity	0.9034	NPC317746
High Similarity	0.9034	NPC89147
High Similarity	0.8966	NPC318590
High Similarity	0.8958	NPC186619
High Similarity	0.875	NPC30326
High Similarity	0.8611	NPC61198
High Similarity	0.8542	NPC262926
Intermediate Similarity	0.8345	NPC319221
Intermediate Similarity	0.8276	NPC324009
Intermediate Similarity	0.8072	NPC326529
Intermediate Similarity	0.8024	NPC324198
Intermediate Similarity	0.8024	NPC319100
Intermediate Similarity	0.7987	NPC320818
Intermediate Similarity	0.7939	NPC326082
Intermediate Similarity	0.7925	NPC174802
Intermediate Similarity	0.7862	NPC130586
Intermediate Similarity	0.7862	NPC212551
Intermediate Similarity	0.7862	NPC164952
Intermediate Similarity	0.7862	NPC302778
Intermediate Similarity	0.7848	NPC211025
Intermediate Similarity	0.7848	NPC85689
Intermediate Similarity	0.7848	NPC185991
Intermediate Similarity	0.7826	NPC226245
Intermediate Similarity	0.7805	NPC323091
Intermediate Similarity	0.7799	NPC321814
Intermediate Similarity	0.7764	NPC224076
Intermediate Similarity	0.7736	NPC161224
Intermediate Similarity	0.7716	NPC316618
Intermediate Similarity	0.7677	NPC315642
Intermediate Similarity	0.7677	NPC74306
Intermediate Similarity	0.7658	NPC121222
Intermediate Similarity	0.7605	NPC261595
Intermediate Similarity	0.7569	NPC327579
Intermediate Similarity	0.7562	NPC326694
Intermediate Similarity	0.756	NPC321458
Intermediate Similarity	0.756	NPC324033
Intermediate Similarity	0.7468	NPC21448
Intermediate Similarity	0.7468	NPC156461
Intermediate Similarity	0.7468	NPC107374
Intermediate Similarity	0.7421	NPC164665
Intermediate Similarity	0.7421	NPC189068
Intermediate Similarity	0.7399	NPC189261
Intermediate Similarity	0.7375	NPC269827
Intermediate Similarity	0.7375	NPC219313
Intermediate Similarity	0.7375	NPC309832
Intermediate Similarity	0.7342	NPC229974
Intermediate Similarity	0.7215	NPC209525
Intermediate Similarity	0.7215	NPC161659
Intermediate Similarity	0.7186	NPC313754
Intermediate Similarity	0.7186	NPC54320
Intermediate Similarity	0.7186	NPC239737
Intermediate Similarity	0.7186	NPC311197
Intermediate Similarity	0.7152	NPC472816
Intermediate Similarity	0.7126	NPC52238
Intermediate Similarity	0.7125	NPC314152
Intermediate Similarity	0.7107	NPC317821
Intermediate Similarity	0.7048	NPC321052
Intermediate Similarity	0.703	NPC150853
Remote Similarity	0.6946	NPC207633
Remote Similarity	0.6842	NPC195140
Remote Similarity	0.6832	NPC129756
Remote Similarity	0.6766	NPC136349
Remote Similarity	0.6746	NPC328479
Remote Similarity	0.6575	NPC313897
Remote Similarity	0.6564	NPC33996
Remote Similarity	0.6461	NPC324484
Remote Similarity	0.6444	NPC290959
Remote Similarity	0.6425	NPC325906
Remote Similarity	0.6402	NPC313514
Remote Similarity	0.64	NPC93365
Remote Similarity	0.633	NPC24589
Remote Similarity	0.6316	NPC78941
Remote Similarity	0.6316	NPC313547
Remote Similarity	0.6316	NPC282458
Remote Similarity	0.6274	NPC107160
Remote Similarity	0.6262	NPC21461
Remote Similarity	0.6175	NPC158055
Remote Similarity	0.6149	NPC59314
Remote Similarity	0.6067	NPC119133
Remote Similarity	0.6054	NPC222174
Remote Similarity	0.604	NPC157821
Remote Similarity	0.6039	NPC41958
Remote Similarity	0.602	NPC276373
Remote Similarity	0.599	NPC5802
Remote Similarity	0.5962	NPC63433
Remote Similarity	0.5946	NPC293163
Remote Similarity	0.5934	NPC321393
Remote Similarity	0.5892	NPC33382
Remote Similarity	0.5869	NPC250178
Remote Similarity	0.586	NPC168702
Remote Similarity	0.586	NPC125659
Remote Similarity	0.5828	NPC10466
Remote Similarity	0.5705	NPC320256
Remote Similarity	0.5696	NPC324815
Remote Similarity	0.5659	NPC60537
Remote Similarity	0.5628	NPC314774
Remote Similarity	0.5628	NPC315126

Drug Structure

NPD4074 OpenBabel08211704332D 54 59 0 0 1 0 0 0 0 0999 V2000 1.7319 3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 2.4487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7874 1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0933 1.7796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8147 -0.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8092 1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1582 0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4565 2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.6636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4945 0.9706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1694 3.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7405 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 4.2794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 1.8454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8919 0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 -1.2507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 2.5852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 1.1410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1475 3.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 0.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 0.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 0.2274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 4.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4347 1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 -1.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -5.5295 5.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 2.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 2.7931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 2.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 5.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -1.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 2.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 -1.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1038 2.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3784 -2.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 39 1 0 0 0 0 3 23 2 0 0 0 0 3 29 1 0 0 0 0 4 24 2 0 0 0 0 4 30 1 0 0 0 0 5 1 1 1 0 0 0 5 10 1 0 0 0 0 5 40 1 0 0 0 0 6 2 1 6 0 0 0 6 9 1 0 0 0 0 6 41 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 1 0 0 0 10 12 1 0 0 0 0 10 33 1 6 0 0 0 11 17 1 0 0 0 0 11 34 1 1 0 0 0 12 18 1 0 0 0 0 12 42 1 6 0 0 0 13 25 1 0 0 0 0 13 29 1 0 0 0 0 14 26 1 0 0 0 0 14 30 1 0 0 0 0 15 27 2 0 0 0 0 15 35 1 0 0 0 0 16 28 2 0 0 0 0 16 36 1 0 0 0 0 17 29 1 6 0 0 0 17 41 1 0 0 0 0 18 30 1 1 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 20 28 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 35 52 1 0 0 0 0 36 53 1 0 0 0 0 37 43 1 0 0 0 0 37 54 1 0 0 0 0 38 43 2 0 0 0 0 39 43 1 0 0 0 0 42 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011905
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	449393
ChEBI
CAS Number

Drug Properties

Molecular Weight	628.14
ALogP	-3.7572
MLogP	1.13
XLogP	-4.355
HDA	22
HBD	11
Rotatable Bonds	15
TPSA	337.53
RO5 Violation	2