NPASS drugs

Drug Information

Drug ID:	NPD9022
Drug Name:	Afegostat Tartrate
Molecular Formula:	C6H13NO3.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.OC[C@H]1CNC[C@H]([C@@H]1O)O
Standard InCHI:	InChI=1S/C6H13NO3.C4H6O6/c8-3-4-1-7-2-5(9)6(4)10;5-1(3(7)8)2(6)4(9)10/h4-10H,1-3H2;1-2,5-6H,(H,7,8)(H,9,10)/t4-,5-,6-;/m1./s1
Standard InCHIKey:	ULBPPCHRAVUQMC-RWOHWRPJSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9022

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	54
0.1-0.2	12771
0.2-0.3	14789
0.3-0.4	2556
0.4-0.5	533
0.5-0.6	113
0.6-0.7	35
0.7-0.8	34
0.8-0.85	5
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	0.8333	NPC193593
Intermediate Similarity	0.8333	NPC143809
Intermediate Similarity	0.8333	NPC76726
Intermediate Similarity	0.8333	NPC290106
Intermediate Similarity	0.8167	NPC204709
Intermediate Similarity	0.7937	NPC2432
Intermediate Similarity	0.7937	NPC150680
Intermediate Similarity	0.7937	NPC22774
Intermediate Similarity	0.7937	NPC306462
Intermediate Similarity	0.7937	NPC218150
Intermediate Similarity	0.7937	NPC69669
Intermediate Similarity	0.7846	NPC315980
Intermediate Similarity	0.7705	NPC311668
Intermediate Similarity	0.7705	NPC65832
Intermediate Similarity	0.7705	NPC10262
Intermediate Similarity	0.7692	NPC471892
Intermediate Similarity	0.7692	NPC223386
Intermediate Similarity	0.7692	NPC142290
Intermediate Similarity	0.7692	NPC471780
Intermediate Similarity	0.7692	NPC198341
Intermediate Similarity	0.7692	NPC75435
Intermediate Similarity	0.7576	NPC286851
Intermediate Similarity	0.7576	NPC303798
Intermediate Similarity	0.7353	NPC471418
Intermediate Similarity	0.7286	NPC285014
Intermediate Similarity	0.7286	NPC299603
Intermediate Similarity	0.7286	NPC255535
Intermediate Similarity	0.7286	NPC137554
Intermediate Similarity	0.7286	NPC28959
Intermediate Similarity	0.7246	NPC268922
Intermediate Similarity	0.7231	NPC8087
Intermediate Similarity	0.7231	NPC57846
Intermediate Similarity	0.7231	NPC62507
Intermediate Similarity	0.7231	NPC30126
Intermediate Similarity	0.7231	NPC474014
Intermediate Similarity	0.7213	NPC272396
Intermediate Similarity	0.7042	NPC476696
Intermediate Similarity	0.7042	NPC476694
Intermediate Similarity	0.7042	NPC476695
Remote Similarity	0.6923	NPC170172
Remote Similarity	0.6912	NPC233034
Remote Similarity	0.6912	NPC474928
Remote Similarity	0.6825	NPC275727
Remote Similarity	0.6812	NPC473952
Remote Similarity	0.6812	NPC116377
Remote Similarity	0.6812	NPC101746
Remote Similarity	0.6812	NPC69798
Remote Similarity	0.6812	NPC77191
Remote Similarity	0.662	NPC34291
Remote Similarity	0.662	NPC126664
Remote Similarity	0.6522	NPC471419
Remote Similarity	0.6522	NPC163134
Remote Similarity	0.6447	NPC477002
Remote Similarity	0.6438	NPC473710
Remote Similarity	0.6438	NPC475694
Remote Similarity	0.6429	NPC41429
Remote Similarity	0.641	NPC98750
Remote Similarity	0.6389	NPC107224
Remote Similarity	0.6329	NPC70574
Remote Similarity	0.6267	NPC474468
Remote Similarity	0.6173	NPC271772
Remote Similarity	0.6173	NPC36927
Remote Similarity	0.6125	NPC100204
Remote Similarity	0.6125	NPC83248
Remote Similarity	0.6119	NPC293551
Remote Similarity	0.6049	NPC219340
Remote Similarity	0.6027	NPC291650
Remote Similarity	0.6027	NPC322801
Remote Similarity	0.6027	NPC196359
Remote Similarity	0.6027	NPC78312
Remote Similarity	0.6027	NPC135539
Remote Similarity	0.6027	NPC129100
Remote Similarity	0.6027	NPC221764
Remote Similarity	0.6026	NPC244539
Remote Similarity	0.5946	NPC474469
Remote Similarity	0.5942	NPC471421
Remote Similarity	0.5942	NPC233364
Remote Similarity	0.5938	NPC224624
Remote Similarity	0.5926	NPC90839
Remote Similarity	0.5921	NPC306973
Remote Similarity	0.5904	NPC165119
Remote Similarity	0.589	NPC294883
Remote Similarity	0.589	NPC12514
Remote Similarity	0.5882	NPC8979
Remote Similarity	0.5882	NPC469363
Remote Similarity	0.5867	NPC475715
Remote Similarity	0.5867	NPC475127
Remote Similarity	0.5867	NPC473419
Remote Similarity	0.5844	NPC185084
Remote Similarity	0.5811	NPC184150
Remote Similarity	0.5811	NPC59221
Remote Similarity	0.5811	NPC141156
Remote Similarity	0.5783	NPC288415
Remote Similarity	0.5783	NPC45906
Remote Similarity	0.5783	NPC149908
Remote Similarity	0.5783	NPC31313
Remote Similarity	0.5775	NPC314510
Remote Similarity	0.5775	NPC112398
Remote Similarity	0.5769	NPC315806
Remote Similarity	0.575	NPC313762
Remote Similarity	0.5733	NPC254617
Remote Similarity	0.5733	NPC74555
Remote Similarity	0.5733	NPC306763
Remote Similarity	0.5733	NPC266242
Remote Similarity	0.5714	NPC93630
Remote Similarity	0.5632	NPC306838

Drug Structure

NPD9022 OpenBabel08211713152D 28 27 0 0 1 0 0 0 0 0999 V2000 11.0263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 3 1 6 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 6 0 0 0 6 10 1 1 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 18 27 1 0 0 0 0 20 28 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	147.09
ALogP	-2.1734
MLogP	1.68
XLogP	-0.491
HDA	4
HBD	4
Rotatable Bonds	4
TPSA	72.72
RO5 Violation	0