NPASS drugs

Drug Information

Drug ID:	NPD5928
Drug Name:	adaphostin
Molecular Formula:	C24H27NO4
Canonical SMILES:	Oc1ccc(c(c1)CNc1ccc(cc1)C(=O)OC12CC3CC(C2)CC(C1)C3)O
Standard InCHI:	InChI=1S/C24H27NO4/c26-21-5-6-22(27)19(10-21)14-25-20-3-1-18(2-4-20)23(28)29-24-11-15-7-16(12-24)9-17(8-15)13-24/h1-6,10,15-17,25-27H,7-9,11-14H2
Standard InCHIKey:	YJZSUCFGHXQWDM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5928

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	245
0.1-0.2	1096
0.2-0.3	3898
0.3-0.4	8390
0.4-0.5	4288
0.5-0.6	11658
0.6-0.7	1282
0.7-0.8	32
0.8-0.85	1
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8034	NPC471778
Intermediate Similarity	0.7889	NPC474814
Intermediate Similarity	0.7889	NPC112336
Intermediate Similarity	0.7676	NPC474815
Intermediate Similarity	0.7556	NPC199737
Intermediate Similarity	0.75	NPC5630
Intermediate Similarity	0.75	NPC474059
Intermediate Similarity	0.7405	NPC469671
Intermediate Similarity	0.7405	NPC126676
Intermediate Similarity	0.7398	NPC303214

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD5928 OpenBabel08211708292D 32 36 0 0 1 0 0 0 0 0999 V2000 -1.3017 -1.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -1.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 2.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 2.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 3.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6619 2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 1.7431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5264 3.4162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4193 3.0162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8017 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -0.9352 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 -1.3017 0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 2.1914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6199 1.8705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -1.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 0.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 0.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 1.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 1.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -0.9352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 1.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 18 2 0 0 0 0 2 4 2 0 0 0 0 2 18 1 0 0 0 0 3 20 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001406
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	393.19
ALogP	-2.2493
MLogP	3.55
XLogP	4.941
HDA	3
HBD	3
Rotatable Bonds	8
TPSA	78.79
RO5 Violation	0