NPASS drugs

Drug Information

Drug ID:	NPD7927
Drug Name:
Molecular Formula:	C35H34N2O4
Canonical SMILES:	OC(=Nc1cccnc1C)c1ccc2c(c1)C(=O)C[C@H]1[C@@]2(Cc2ccccc2)C[C@@](C)(O)[C@](C1)(O)c1ccccc1
Standard InCHI:	InChI=1S/C35H34N2O4/c1-23-30(14-9-17-36-23)37-32(39)25-15-16-29-28(18-25)31(38)19-27-21-35(41,26-12-7-4-8-13-26)33(2,40)22-34(27,29)20-24-10-5-3-6-11-24/h3-18,27,40-41H,19-22H2,1-2H3,(H,37,39)/t27-,33-,34-,35-/m1/s1
Standard InCHIKey:	GZOXYYZSDATUNP-WHQVQTAISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7927

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	317
0.1-0.2	1381
0.2-0.3	4356
0.3-0.4	9887
0.4-0.5	10638
0.5-0.6	2950
0.6-0.7	1168
0.7-0.8	193
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7854	NPC475303
Intermediate Similarity	0.7854	NPC316841
Intermediate Similarity	0.7854	NPC475596
Intermediate Similarity	0.7818	NPC30456
Intermediate Similarity	0.7778	NPC127026
Intermediate Similarity	0.7778	NPC127720
Intermediate Similarity	0.7748	NPC475406
Intermediate Similarity	0.7748	NPC327769
Intermediate Similarity	0.7743	NPC475648
Intermediate Similarity	0.7742	NPC471980

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Drug Structure

NPD7927 OpenBabel08211712032D 44 49 0 0 1 0 0 0 0 0999 V2000 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 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 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -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 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 33 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 29 1 0 0 0 0 17 36 2 0 0 0 0 18 25 2 0 0 0 0 18 28 1 0 0 0 0 19 27 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 21 35 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 30 2 0 0 0 0 23 36 1 0 0 0 0 25 32 1 0 0 0 0 26 35 1 0 0 0 0 27 34 1 6 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 34 1 0 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 32 37 2 3 0 0 0 32 39 1 0 0 0 0 33 35 1 6 0 0 0 33 40 1 0 0 0 0 34 20 1 6 0 0 0 35 41 1 6 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000409
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44610694
ChEBI
CAS Number

Drug Properties

Molecular Weight	546.25
ALogP	-0.7581
MLogP	4.65
XLogP	10.321
HDA	6
HBD	3
Rotatable Bonds	10
TPSA	103.01
RO5 Violation	1