NPASS drugs

Drug Information

Drug ID:	NPD7577
Drug Name:	AHR-16303B
Molecular Formula:	C31H35F2NO3
Canonical SMILES:	CC(C(=O)c1ccc(cc1)OCCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)O)C
Standard InCHI:	InChI=1S/C31H35F2NO3/c1-22(2)30(35)23-4-14-29(15-5-23)37-21-3-18-34-19-16-26(17-20-34)31(36,24-6-10-27(32)11-7-24)25-8-12-28(33)13-9-25/h4-15,22,26,36H,3,16-21H2,1-2H3
Standard InCHIKey:	LHFTWCKXENCOHI-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7577

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	154
0.1-0.2	929
0.2-0.3	2400
0.3-0.4	7599
0.4-0.5	5148
0.5-0.6	5749
0.6-0.7	8246
0.7-0.8	665
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	0.7718	NPC305717
Intermediate Similarity	0.7714	NPC149571
Intermediate Similarity	0.7684	NPC469437
Intermediate Similarity	0.7661	NPC129578
Intermediate Similarity	0.7595	NPC138438
Intermediate Similarity	0.7595	NPC908
Intermediate Similarity	0.7586	NPC309692
Intermediate Similarity	0.7546	NPC478189
Intermediate Similarity	0.7532	NPC266425
Intermediate Similarity	0.7517	NPC469954
Intermediate Similarity	0.7515	NPC178484
Intermediate Similarity	0.7486	NPC327005
Intermediate Similarity	0.7483	NPC321133
Intermediate Similarity	0.7453	NPC202981
Intermediate Similarity	0.7452	NPC471316
Intermediate Similarity	0.7439	NPC132592
Intermediate Similarity	0.7439	NPC160821
Intermediate Similarity	0.7438	NPC129853
Intermediate Similarity	0.7438	NPC76445
Intermediate Similarity	0.7438	NPC284550
Intermediate Similarity	0.7425	NPC476443
Intermediate Similarity	0.7425	NPC133817
Intermediate Similarity	0.7423	NPC477955
Intermediate Similarity	0.7423	NPC470132
Intermediate Similarity	0.7423	NPC109183
Intermediate Similarity	0.7423	NPC470134
Intermediate Similarity	0.7423	NPC299011
Intermediate Similarity	0.7423	NPC473078
Intermediate Similarity	0.7423	NPC127059
Intermediate Similarity	0.7423	NPC470131
Intermediate Similarity	0.7423	NPC285630
Intermediate Similarity	0.7423	NPC470133
Intermediate Similarity	0.7418	NPC264938
Intermediate Similarity	0.7412	NPC121647
Intermediate Similarity	0.7403	NPC245395
Intermediate Similarity	0.74	NPC285394
Intermediate Similarity	0.7394	NPC473016
Intermediate Similarity	0.7391	NPC83019
Intermediate Similarity	0.7386	NPC2596
Intermediate Similarity	0.7378	NPC110303
Intermediate Similarity	0.7378	NPC469540
Intermediate Similarity	0.7378	NPC283234
Intermediate Similarity	0.7378	NPC23728
Intermediate Similarity	0.7378	NPC469539
Intermediate Similarity	0.7375	NPC261234
Intermediate Similarity	0.7368	NPC218323
Intermediate Similarity	0.7362	NPC209040
Intermediate Similarity	0.7362	NPC473015
Intermediate Similarity	0.7362	NPC131568
Intermediate Similarity	0.7362	NPC39045
Intermediate Similarity	0.7362	NPC236766
Intermediate Similarity	0.7362	NPC470136
Intermediate Similarity	0.7362	NPC471524
Intermediate Similarity	0.7362	NPC473013
Intermediate Similarity	0.7362	NPC473014
Intermediate Similarity	0.7362	NPC184649
Intermediate Similarity	0.7362	NPC303185
Intermediate Similarity	0.7362	NPC271288
Intermediate Similarity	0.7362	NPC131579
Intermediate Similarity	0.7362	NPC311144
Intermediate Similarity	0.7362	NPC471523
Intermediate Similarity	0.7362	NPC197252
Intermediate Similarity	0.7362	NPC470135
Intermediate Similarity	0.7362	NPC235217
Intermediate Similarity	0.7362	NPC471473
Intermediate Similarity	0.7358	NPC62735
Intermediate Similarity	0.7353	NPC15815
Intermediate Similarity	0.7351	NPC221798
Intermediate Similarity	0.7349	NPC471115
Intermediate Similarity	0.7349	NPC29777
Intermediate Similarity	0.7346	NPC147145
Intermediate Similarity	0.7337	NPC204580
Intermediate Similarity	0.7333	NPC35150
Intermediate Similarity	0.7333	NPC106328
Intermediate Similarity	0.7333	NPC39195
Intermediate Similarity	0.7333	NPC145467
Intermediate Similarity	0.7329	NPC6407
Intermediate Similarity	0.7329	NPC188243
Intermediate Similarity	0.7329	NPC110228
Intermediate Similarity	0.7329	NPC19290
Intermediate Similarity	0.7321	NPC121568
Intermediate Similarity	0.7317	NPC470647
Intermediate Similarity	0.7317	NPC475052
Intermediate Similarity	0.7317	NPC246948
Intermediate Similarity	0.7317	NPC111786
Intermediate Similarity	0.7317	NPC20488
Intermediate Similarity	0.7317	NPC88964
Intermediate Similarity	0.7317	NPC228779
Intermediate Similarity	0.7317	NPC176229
Intermediate Similarity	0.7317	NPC312973
Intermediate Similarity	0.7317	NPC195621
Intermediate Similarity	0.7317	NPC301276
Intermediate Similarity	0.7317	NPC214774
Intermediate Similarity	0.7317	NPC67805
Intermediate Similarity	0.7317	NPC142405
Intermediate Similarity	0.7317	NPC83357
Intermediate Similarity	0.7317	NPC267375
Intermediate Similarity	0.7317	NPC54577
Intermediate Similarity	0.7312	NPC118813
Intermediate Similarity	0.7312	NPC124269
Intermediate Similarity	0.7312	NPC280284
Intermediate Similarity	0.7312	NPC188947
Intermediate Similarity	0.7312	NPC99333
Intermediate Similarity	0.731	NPC226462
Intermediate Similarity	0.731	NPC98023
Intermediate Similarity	0.731	NPC195136
Intermediate Similarity	0.7305	NPC316960
Intermediate Similarity	0.7305	NPC48671
Intermediate Similarity	0.7305	NPC305965
Intermediate Similarity	0.7305	NPC204561
Intermediate Similarity	0.7305	NPC309512
Intermediate Similarity	0.7305	NPC317715
Intermediate Similarity	0.7305	NPC148945
Intermediate Similarity	0.7305	NPC78835
Intermediate Similarity	0.7301	NPC278249
Intermediate Similarity	0.7301	NPC113770
Intermediate Similarity	0.7301	NPC68104
Intermediate Similarity	0.7301	NPC166138
Intermediate Similarity	0.7301	NPC223812
Intermediate Similarity	0.7301	NPC38219
Intermediate Similarity	0.7301	NPC18585
Intermediate Similarity	0.7301	NPC85162
Intermediate Similarity	0.7301	NPC143896
Intermediate Similarity	0.7301	NPC185276
Intermediate Similarity	0.7301	NPC310130
Intermediate Similarity	0.7301	NPC91560
Intermediate Similarity	0.7301	NPC164980
Intermediate Similarity	0.7301	NPC75049
Intermediate Similarity	0.7301	NPC478086
Intermediate Similarity	0.7301	NPC257097
Intermediate Similarity	0.7301	NPC149026
Intermediate Similarity	0.7301	NPC150408
Intermediate Similarity	0.7301	NPC125894
Intermediate Similarity	0.7301	NPC107177
Intermediate Similarity	0.7301	NPC175504
Intermediate Similarity	0.7301	NPC169591
Intermediate Similarity	0.7301	NPC316816
Intermediate Similarity	0.7301	NPC39329
Intermediate Similarity	0.7301	NPC106985
Intermediate Similarity	0.7301	NPC77794
Intermediate Similarity	0.7301	NPC221432
Intermediate Similarity	0.7301	NPC214166
Intermediate Similarity	0.7301	NPC81697
Intermediate Similarity	0.7296	NPC240593
Intermediate Similarity	0.7294	NPC1796
Intermediate Similarity	0.7294	NPC257166
Intermediate Similarity	0.7289	NPC3642
Intermediate Similarity	0.7284	NPC3188
Intermediate Similarity	0.7284	NPC103362
Intermediate Similarity	0.7278	NPC37253
Intermediate Similarity	0.7278	NPC79375
Intermediate Similarity	0.7273	NPC296998
Intermediate Similarity	0.7273	NPC97716
Intermediate Similarity	0.7273	NPC77903
Intermediate Similarity	0.7273	NPC237635
Intermediate Similarity	0.7273	NPC79469
Intermediate Similarity	0.7273	NPC24673
Intermediate Similarity	0.7273	NPC17101
Intermediate Similarity	0.7273	NPC308200
Intermediate Similarity	0.7273	NPC473077
Intermediate Similarity	0.7273	NPC201731
Intermediate Similarity	0.7273	NPC104406
Intermediate Similarity	0.7267	NPC265871
Intermediate Similarity	0.7267	NPC20709
Intermediate Similarity	0.7267	NPC225153
Intermediate Similarity	0.7267	NPC140890
Intermediate Similarity	0.7267	NPC316480
Intermediate Similarity	0.7267	NPC274784
Intermediate Similarity	0.7267	NPC329203
Intermediate Similarity	0.7267	NPC150648
Intermediate Similarity	0.7267	NPC35345
Intermediate Similarity	0.7267	NPC310135
Intermediate Similarity	0.7267	NPC222342
Intermediate Similarity	0.7256	NPC257236
Intermediate Similarity	0.7256	NPC278175
Intermediate Similarity	0.7251	NPC51247
Intermediate Similarity	0.7251	NPC153631
Intermediate Similarity	0.7251	NPC105584
Intermediate Similarity	0.725	NPC275055
Intermediate Similarity	0.725	NPC188879
Intermediate Similarity	0.725	NPC84585
Intermediate Similarity	0.725	NPC476480
Intermediate Similarity	0.725	NPC290291
Intermediate Similarity	0.7246	NPC188403
Intermediate Similarity	0.7239	NPC107572
Intermediate Similarity	0.7239	NPC161506
Intermediate Similarity	0.7239	NPC37496
Intermediate Similarity	0.7239	NPC125855
Intermediate Similarity	0.7239	NPC64915
Intermediate Similarity	0.7239	NPC11561
Intermediate Similarity	0.7239	NPC166482
Intermediate Similarity	0.7239	NPC76338
Intermediate Similarity	0.7239	NPC265040
Intermediate Similarity	0.7239	NPC1089
Intermediate Similarity	0.7239	NPC194432
Intermediate Similarity	0.7239	NPC167624
Intermediate Similarity	0.7239	NPC324134
Intermediate Similarity	0.7239	NPC17760
Intermediate Similarity	0.7239	NPC32739
Intermediate Similarity	0.7239	NPC469978

Drug Structure

NPD7577 OpenBabel08211712022D 38 41 0 0 0 0 0 0 0 0999 V2000 -4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 F 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 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.2321 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 18 1 0 0 0 0 3 21 1 0 0 0 0 4 14 1 0 0 0 0 4 23 2 0 0 0 0 5 15 2 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 2 0 0 0 0 7 11 2 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 25 2 0 0 0 0 9 13 2 0 0 0 0 9 25 1 0 0 0 0 10 27 2 0 0 0 0 11 27 1 0 0 0 0 12 28 2 0 0 0 0 13 28 1 0 0 0 0 14 29 2 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 18 34 1 0 0 0 0 19 34 1 0 0 0 0 20 34 1 0 0 0 0 21 37 1 0 0 0 0 22 30 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 31 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 37 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 36 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009347
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.26
ALogP	-0.5799
MLogP	4.21
XLogP	7.139
HDA	3
HBD	1
Rotatable Bonds	15
TPSA	49.77
RO5 Violation	1