NPASS drugs

Drug Information

Drug ID:	NPD7450
Drug Name:	Frakefamide
Molecular Formula:	C30H34FN5O5
Canonical SMILES:	Oc1ccc(cc1)C[C@@H](C(=N[C@@H](C(=NC(=O)[C@@H](N=C([C@H](Cc1ccc(cc1)F)N)O)Cc1ccccc1)O)C)O)N
Standard InCHI:	InChI=1S/C30H34FN5O5/c1-18(34-28(39)24(32)16-21-9-13-23(37)14-10-21)27(38)36-30(41)26(17-19-5-3-2-4-6-19)35-29(40)25(33)15-20-7-11-22(31)12-8-20/h2-14,18,24-26,37H,15-17,32-33H2,1H3,(H,34,39)(H,35,40)(H,36,38,41)/t18-,24+,25+,26+/m1/s1
Standard InCHIKey:	HESSKXOHGGYIFY-JTQLPTLWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7450

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	122
0.1-0.2	764
0.2-0.3	3118
0.3-0.4	9321
0.4-0.5	5740
0.5-0.6	10395
0.6-0.7	1221
0.7-0.8	188
0.8-0.85	18
0.85-0.9	3
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
High Similarity	0.8881	NPC326966
High Similarity	0.8872	NPC325651
High Similarity	0.8815	NPC244866
Intermediate Similarity	0.8425	NPC233702
Intermediate Similarity	0.8397	NPC283760
Intermediate Similarity	0.8355	NPC223207
Intermediate Similarity	0.8346	NPC27581
Intermediate Similarity	0.8301	NPC304074
Intermediate Similarity	0.8301	NPC290755
Intermediate Similarity	0.8301	NPC471771

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Drug Structure

NPD7450 OpenBabel08211712022D 49 51 0 0 1 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 9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 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 5.1962 3.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 0.8660 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 -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 4.3301 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -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 1 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 1 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 3.4641 -3.0000 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 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 19 2 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 2 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 2 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 1 1 1 0 0 0 18 27 1 0 0 0 0 18 34 1 0 0 0 0 22 31 1 0 0 0 0 23 37 1 0 0 0 0 24 16 1 1 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 25 15 1 1 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 26 17 1 1 0 0 0 26 30 1 0 0 0 0 26 35 1 0 0 0 0 27 36 2 3 0 0 0 27 38 1 0 0 0 0 28 34 2 3 0 0 0 28 39 1 0 0 0 0 29 35 2 3 0 0 0 29 40 1 0 0 0 0 30 36 1 0 0 0 0 30 41 2 0 0 0 0 32 42 1 0 0 0 0 32 43 1 0 0 0 0 33 44 1 0 0 0 0 33 45 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 40 49 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	563.25
ALogP	-2.8848
MLogP	3.55
XLogP	5.519
HDA	9
HBD	6
Rotatable Bonds	21
TPSA	187.11
RO5 Violation	3