NPASS drugs

Drug Information

Drug ID:	NPD2132
Drug Name:	Porfiromycin
Molecular Formula:	C16H20N4O5
Canonical SMILES:	CO[C@@]12[C@@H]3[C@@H](N3C)CN2C2=C([C@H]1COC(=N)O)C(=O)C(=C(C2=O)C)N
Standard InCHI:	InChI=1S/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)/t7-,8+,14+,16-,19?/m1/s1
Standard InCHIKey:	HRHKSTOGXBBQCB-VFWICMBZSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2132

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	76
0.1-0.2	632
0.2-0.3	11274
0.3-0.4	14088
0.4-0.5	4357
0.5-0.6	443
0.6-0.7	18
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
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	0.9554	NPC139867
High Similarity	0.8926	NPC315011
Remote Similarity	0.662	NPC473955
Remote Similarity	0.6619	NPC475987
Remote Similarity	0.6619	NPC313348
Remote Similarity	0.6547	NPC133089
Remote Similarity	0.6403	NPC307165
Remote Similarity	0.635	NPC309525
Remote Similarity	0.6343	NPC13351
Remote Similarity	0.6316	NPC174463
Remote Similarity	0.6222	NPC11379
Remote Similarity	0.6172	NPC271562
Remote Similarity	0.6143	NPC173173
Remote Similarity	0.6103	NPC230849
Remote Similarity	0.6071	NPC473249
Remote Similarity	0.6069	NPC477400
Remote Similarity	0.6063	NPC265094
Remote Similarity	0.6029	NPC471261
Remote Similarity	0.6014	NPC120335
Remote Similarity	0.6	NPC207820
Remote Similarity	0.5957	NPC247902
Remote Similarity	0.5957	NPC262880
Remote Similarity	0.5944	NPC41162
Remote Similarity	0.5929	NPC470653
Remote Similarity	0.5929	NPC470654
Remote Similarity	0.5929	NPC470650
Remote Similarity	0.5891	NPC87919
Remote Similarity	0.589	NPC471256
Remote Similarity	0.5867	NPC477399
Remote Similarity	0.5867	NPC477401
Remote Similarity	0.5859	NPC251884
Remote Similarity	0.5816	NPC326386
Remote Similarity	0.5816	NPC477985
Remote Similarity	0.5816	NPC471087
Remote Similarity	0.5814	NPC469895
Remote Similarity	0.5814	NPC471260
Remote Similarity	0.5809	NPC288629
Remote Similarity	0.5802	NPC176773
Remote Similarity	0.5781	NPC314792
Remote Similarity	0.5781	NPC188785
Remote Similarity	0.5764	NPC470539
Remote Similarity	0.576	NPC40663
Remote Similarity	0.5758	NPC15413
Remote Similarity	0.5755	NPC88190
Remote Similarity	0.5743	NPC82129
Remote Similarity	0.5736	NPC471258
Remote Similarity	0.5725	NPC241394
Remote Similarity	0.5724	NPC215507
Remote Similarity	0.5714	NPC315188
Remote Similarity	0.5714	NPC160688
Remote Similarity	0.5704	NPC469999
Remote Similarity	0.5695	NPC315210
Remote Similarity	0.5695	NPC315848
Remote Similarity	0.5694	NPC471086
Remote Similarity	0.5691	NPC236322
Remote Similarity	0.5687	NPC477398
Remote Similarity	0.5672	NPC473232
Remote Similarity	0.5656	NPC116231
Remote Similarity	0.5649	NPC128303
Remote Similarity	0.5643	NPC470652
Remote Similarity	0.5643	NPC315110
Remote Similarity	0.5634	NPC471255
Remote Similarity	0.563	NPC470534
Remote Similarity	0.563	NPC58281
Remote Similarity	0.563	NPC147238
Remote Similarity	0.5625	NPC475342
Remote Similarity	0.5625	NPC476951
Remote Similarity	0.562	NPC322672
Remote Similarity	0.562	NPC471645
Remote Similarity	0.5612	NPC470300
Remote Similarity	0.5612	NPC471673
Remote Similarity	0.5612	NPC235625
Remote Similarity	0.5612	NPC476952
Remote Similarity	0.5606	NPC471259
Remote Similarity	0.5603	NPC23963

Drug Structure

NPD2132 OpenBabel08211701392D 29 32 0 0 1 0 0 0 0 0999 V2000 3.4183 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 2.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 2.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 1.9214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6584 0.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8363 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 0.9721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3194 4.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 1.4469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4200 1.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 4.6762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 0.4869 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 1.6759 -1.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 2.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 2.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 3.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 1.4435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 3.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 5.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 6.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 19 1 0 0 0 0 3 24 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 6 0 0 0 8 4 1 6 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 22 2 0 0 0 0 14 16 1 6 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 1 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008479
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	348.14
ALogP	-0.8023
MLogP	2.23
XLogP	-0.013
HDA	9
HBD	3
Rotatable Bonds	9
TPSA	128.95
RO5 Violation	0