NPASS drugs

Drug Information

Drug ID:	NPD5054
Drug Name:
Molecular Formula:	C22H25ClFN7O4
Canonical SMILES:	OC1C(OC(C1O)Cc1nnc(o1)C(C)(C)C)N1C=NC2C1NC=NC2=Nc1ccc(cc1F)Cl
Standard InCHI:	InChI=1S/C22H25ClFN7O4/c1-22(2,3)21-30-29-14(35-21)7-13-16(32)17(33)20(34-13)31-9-27-15-18(25-8-26-19(15)31)28-12-5-4-10(23)6-11(12)24/h4-6,8-9,13,15-17,19-20,32-33H,7H2,1-3H3,(H,25,26,28)
Standard InCHIKey:	HWYPWMWKJGSTFH-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5054

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	214
0.1-0.2	1895
0.2-0.3	11201
0.3-0.4	13771
0.4-0.5	3239
0.5-0.6	566
0.6-0.7	4
0.7-0.8	0
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
Remote Similarity	0.6057	NPC112839
Remote Similarity	0.6057	NPC137437
Remote Similarity	0.6032	NPC243782
Remote Similarity	0.6019	NPC73655
Remote Similarity	0.5967	NPC89987
Remote Similarity	0.5801	NPC225400
Remote Similarity	0.58	NPC24661
Remote Similarity	0.58	NPC44357
Remote Similarity	0.5799	NPC245741
Remote Similarity	0.5789	NPC68650
Remote Similarity	0.5777	NPC265592
Remote Similarity	0.5777	NPC275134
Remote Similarity	0.5776	NPC471155
Remote Similarity	0.5776	NPC472538
Remote Similarity	0.5776	NPC470786
Remote Similarity	0.5763	NPC471663
Remote Similarity	0.576	NPC475094
Remote Similarity	0.5756	NPC471197
Remote Similarity	0.5754	NPC473702
Remote Similarity	0.5754	NPC256007
Remote Similarity	0.5751	NPC270241
Remote Similarity	0.5742	NPC154478
Remote Similarity	0.5732	NPC248601
Remote Similarity	0.5732	NPC471198
Remote Similarity	0.5727	NPC302548
Remote Similarity	0.5701	NPC307396
Remote Similarity	0.5694	NPC477462
Remote Similarity	0.569	NPC238945
Remote Similarity	0.5682	NPC477159
Remote Similarity	0.5679	NPC64216
Remote Similarity	0.5678	NPC320968
Remote Similarity	0.5677	NPC106118
Remote Similarity	0.5676	NPC282092
Remote Similarity	0.5673	NPC244536
Remote Similarity	0.567	NPC471195
Remote Similarity	0.567	NPC471196
Remote Similarity	0.5662	NPC472999
Remote Similarity	0.566	NPC113056
Remote Similarity	0.566	NPC138293
Remote Similarity	0.5658	NPC475559
Remote Similarity	0.5646	NPC324850
Remote Similarity	0.5646	NPC84317
Remote Similarity	0.563	NPC54744
Remote Similarity	0.5619	NPC62104
Remote Similarity	0.5619	NPC1390

Drug Structure

NPD5054 OpenBabel08211706322D 38 42 0 0 1 0 0 0 0 0999 V2000 1.4123 -2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -2.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7091 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8431 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5752 -1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2450 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0426 -2.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5752 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7091 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8431 -1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -0.7044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2450 -1.5522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0485 -1.6825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9146 -2.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -8.1111 -1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3790 -1.0522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.6577 -1.5134 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 -1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4412 0.4478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.7091 -2.5522 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1111 -0.0522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3790 -0.0522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0371 -2.5303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9771 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 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 -5.6359 -1.7213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -2.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 -3.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 -0.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 0.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 -3.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -3.7648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 25 2 0 0 0 0 8 26 1 0 0 0 0 9 27 2 0 0 0 0 9 31 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 29 2 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 25 1 0 0 0 0 18 28 2 3 0 0 0 19 26 1 0 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 30 2 0 0 0 0 21 35 1 0 0 0 0 26 36 1 0 0 0 0 29 30 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000832
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603716
ChEBI
CAS Number

Drug Properties

Molecular Weight	505.16
ALogP	-0.483
MLogP	2.45
XLogP	2.994
HDA	10
HBD	3
Rotatable Bonds	12
TPSA	140.96
RO5 Violation	0