NPASS drugs

Drug Information

Drug ID:	NPD5052
Drug Name:
Molecular Formula:	C22H25BrN6O4S
Canonical SMILES:	O=C(N1CCC(CC1)CCn1c(Sc2cc3OCOc3cc2Br)nc2c1ncnc2N)[C@@H](O)C
Standard InCHI:	InChI=1S/C22H25BrN6O4S/c1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)34-17-9-16-15(8-14(17)23)32-11-33-16/h8-10,12-13,30H,2-7,11H2,1H3,(H2,24,25,26)/t12-/m0/s1
Standard InCHIKey:	CVBWTNHDKVVFMI-LBPRGKRZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5052

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	440
0.1-0.2	6586
0.2-0.3	8311
0.3-0.4	11962
0.4-0.5	3162
0.5-0.6	409
0.6-0.7	19
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7087	NPC115595
Remote Similarity	0.686	NPC160666
Remote Similarity	0.6679	NPC150447
Remote Similarity	0.6602	NPC250178
Remote Similarity	0.6346	NPC308906
Remote Similarity	0.6332	NPC12100
Remote Similarity	0.6245	NPC467439
Remote Similarity	0.6236	NPC17305
Remote Similarity	0.6139	NPC242923
Remote Similarity	0.6131	NPC471614
Remote Similarity	0.6123	NPC477806
Remote Similarity	0.6123	NPC477796
Remote Similarity	0.6123	NPC477805
Remote Similarity	0.6123	NPC477795
Remote Similarity	0.6103	NPC223223
Remote Similarity	0.6014	NPC472031
Remote Similarity	0.6014	NPC472067
Remote Similarity	0.6014	NPC472066
Remote Similarity	0.6008	NPC50511
Remote Similarity	0.6007	NPC316756
Remote Similarity	0.5993	NPC21461
Remote Similarity	0.5992	NPC280638
Remote Similarity	0.5943	NPC472068
Remote Similarity	0.5926	NPC35761
Remote Similarity	0.5914	NPC39092
Remote Similarity	0.5882	NPC107160
Remote Similarity	0.5861	NPC237978
Remote Similarity	0.5861	NPC315822
Remote Similarity	0.5858	NPC136924
Remote Similarity	0.5816	NPC472434
Remote Similarity	0.58	NPC265111
Remote Similarity	0.5795	NPC113369
Remote Similarity	0.5793	NPC46970
Remote Similarity	0.5793	NPC41982
Remote Similarity	0.5769	NPC56271
Remote Similarity	0.5704	NPC472436
Remote Similarity	0.5699	NPC158055
Remote Similarity	0.5655	NPC472435
Remote Similarity	0.5654	NPC99891

Drug Structure

NPD5052 OpenBabel08211706322D 37 41 0 0 1 0 0 0 0 0999 V2000 4.6668 3.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 2.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 3.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 4.0148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2784 2.3164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 4.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 -1.5241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 1.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 3.6547 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 5.2020 4.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 5.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 0.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 1.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -1.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -2.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 5.6621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 25 2 0 0 0 0 10 26 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 1 1 1 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 21 28 1 0 0 0 0 21 31 2 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 22 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 30 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012391
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57336747
ChEBI
CAS Number

Drug Properties

Molecular Weight	548.08
ALogP	-1.8962
MLogP	2.56
XLogP	1.914
HDA	8
HBD	2
Rotatable Bonds	11
TPSA	153.92
RO5 Violation	0